bis(carbon dioxide);methyl 2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoate;propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoic acid;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid

C54H90O38P2 — CID 159634201

IUPACbis(carbon dioxide);methyl 2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoate;propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoic acid;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid
SMILESC#CCOC1OC(CCP(=O)(O)O)C(O)C(O)C1O.C#CCOC1OC(CCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)C(O)C(O)C1O.CC1OC(CCCC(=O)O)C(O)C(O)C1O.COC(=O)C(C)CCC1OC(C)C(O)C(O)C1O.O=C=O.O=C=O
InChIInChI=1S/C20H33O14P.C12H22O6.C10H17O8P.C10H18O6.2CO2/c1-6-8-27-18-17(23)16(22)15(21)14(34-18)7-9-35(26,30-10-28-19(24)32-12(2)3)31-11-29-20(25)33-13(4)5;1-6(12(16)17-3)4-5-8-10(14)11(15)9(13)7(2)18-8;1-2-4-17-10-9(13)8(12)7(11)6(18-10)3-5-19(14,15)16;1-5-8(13)10(15)9(14)6(16-5)3-2-4-7(11)12;2*2-1-3/h1,12-18,21-23H,7-11H2,2-5H3;6-11,13-15H,4-5H2,1-3H3;1,6-13H,3-5H2,(H2,14,15,16);5-6,8-10,13-15H,2-4H2,1H3,(H,11,12);;
InChIKeyMPNJYZIIBZNWEV-UHFFFAOYSA-N
MW1409.22 g/mol
LogP-3.50
Rot. Bonds26

About bis(carbon dioxide);methyl 2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoate;propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoic acid;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid

bis(carbon dioxide);methyl 2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoate;propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoic acid;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid (PubChem CID 159634201) has the molecular formula C54H90O38P2 and a molecular weight of 1409.22 g/mol. Its IUPAC name is bis(carbon dioxide);methyl 2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoate;propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoic acid;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid.

Molecular Properties

Compound Namebis(carbon dioxide);methyl 2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoate;propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoic acid;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid
PubChem CID159634201
Molecular FormulaC54H90O38P2
Molecular Weight1409.22 g/mol
Exact Mass1408.46
IUPAC Namebis(carbon dioxide);methyl 2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoate;propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoic acid;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid
SMILESC#CCOC1OC(CCP(=O)(O)O)C(O)C(O)C1O.C#CCOC1OC(CCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)C(O)C(O)C1O.CC1OC(CCCC(=O)O)C(O)C(O)C1O.COC(=O)C(C)CCC1OC(C)C(O)C(O)C1O.O=C=O.O=C=O
InChIInChI=1S/C20H33O14P.C12H22O6.C10H17O8P.C10H18O6.2CO2/c1-6-8-27-18-17(23)16(22)15(21)14(34-18)7-9-35(26,30-10-28-19(24)32-12(2)3)31-11-29-20(25)33-13(4)5;1-6(12(16)17-3)4-5-8-10(14)11(15)9(13)7(2)18-8;1-2-4-17-10-9(13)8(12)7(11)6(18-10)3-5-19(14,15)16;1-5-8(13)10(15)9(14)6(16-5)3-2-4-7(11)12;2*2-1-3/h1,12-18,21-23H,7-11H2,2-5H3;6-11,13-15H,4-5H2,1-3H3;1,6-13H,3-5H2,(H2,14,15,16);5-6,8-10,13-15H,2-4H2,1H3,(H,11,12);;
InChIKeyMPNJYZIIBZNWEV-UHFFFAOYSA-N
XLogP-3.50
TPSA594.14 Ų
H-Bond Donors15
H-Bond Acceptors35
Rotatable Bonds26
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.22
LogP ≤ 5-3.50
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze bis(carbon dioxide);methyl 2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoate;propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoic acid;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid with MolForge

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Related Compounds

propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid
CID 160977640
propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate
CID 158282702
2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid
CID 66847720
CID 66847635
CID 66847635
2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 140910677
(2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol
CID 166172125
1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate
CID 88554856
2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium
CID 159279467
2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid
CID 168749628
2-[(2R,3S,4S,5S,6R)-6-ethynyl-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 166479180
2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid
CID 170449213
1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphinic acid;1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate
CID 160940204

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);methyl 2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoate;propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoic acid;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid?
The IUPAC name of bis(carbon dioxide);methyl 2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoate;propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoic acid;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid (CID 159634201) is bis(carbon dioxide);methyl 2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoate;propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoic acid;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid.
What is the SMILES notation for bis(carbon dioxide);methyl 2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoate;propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoic acid;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid?
The canonical SMILES for bis(carbon dioxide);methyl 2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoate;propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoic acid;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid is C#CCOC1OC(CCP(=O)(O)O)C(O)C(O)C1O.C#CCOC1OC(CCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)C(O)C(O)C1O.CC1OC(CCCC(=O)O)C(O)C(O)C1O.COC(=O)C(C)CCC1OC(C)C(O)C(O)C1O.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);methyl 2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoate;propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoic acid;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid?
The InChIKey is MPNJYZIIBZNWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33O14P.C12H22O6.C10H17O8P.C10H18O6.2CO2/c1-6-8-27-18-17(23)16(22)15(21)14(34-18)7-9-35(26,30-10-28-19(24)32-12(2)3)31-11-29-20(25)33-13(4)5;1-6(12(16)17-3)4-5-8-10(14)11(15)9(13)7(2)18-8;1-2-4-17-10-9(13)8(12)7(11)6(18-10)3-5-19(14,15)16;1-5-8(13)10(15)9(14)6(16-5)3-2-4-7(11)12;2*2-1-3/h1,12-18,21-23H,7-11H2,2-5H3;6-11,13-15H,4-5H2,1-3H3;1,6-13H,3-5H2,(H2,14,15,16);5-6,8-10,13-15H,2-4H2,1H3,(H,11,12);;.
What are the key properties of bis(carbon dioxide);methyl 2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoate;propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoic acid;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid?
bis(carbon dioxide);methyl 2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoate;propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoic acid;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid has a molecular weight of 1409.22 g/mol, XLogP of -3.50, 26 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);methyl 2-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoate;propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate;4-(3,4,5-trihydroxy-6-methyloxan-2-yl)butanoic acid;2-(3,4,5-trihydroxy-6-prop-2-ynoxyoxan-2-yl)ethylphosphonic acid is sourced from PubChem (CID 159634201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).