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

C30H50O22P2 — CID 160977640

IUPACpropan-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
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
InChIInChI=1S/C20H33O14P.C10H17O8P/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;1-2-4-17-10-9(13)8(12)7(11)6(18-10)3-5-19(14,15)16/h1,12-18,21-23H,7-11H2,2-5H3;1,6-13H,3-5H2,(H2,14,15,16)
InChIKeySZBVDDYJLFUZEZ-UHFFFAOYSA-N
MW824.66 g/mol
LogP-0.89
Rot. Bonds18

About 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

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 (PubChem CID 160977640) has the molecular formula C30H50O22P2 and a molecular weight of 824.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID160977640
Molecular FormulaC30H50O22P2
Molecular Weight824.66 g/mol
Exact Mass824.23
IUPAC Namepropan-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
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
InChIInChI=1S/C20H33O14P.C10H17O8P/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;1-2-4-17-10-9(13)8(12)7(11)6(18-10)3-5-19(14,15)16/h1,12-18,21-23H,7-11H2,2-5H3;1,6-13H,3-5H2,(H2,14,15,16)
InChIKeySZBVDDYJLFUZEZ-UHFFFAOYSA-N
XLogP-0.89
TPSA322.42 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.66
LogP ≤ 5-0.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

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
propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate
CID 158282702
2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 140910677
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
(2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol
CID 166172125
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-[(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
1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate
CID 88554856
2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-(propan-2-ylcarbamoylamino)phenoxy]oxan-2-yl]ethylphosphonic acid
CID 168749692

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.
What is the InChIKey of 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?
The InChIKey is SZBVDDYJLFUZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33O14P.C10H17O8P/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;1-2-4-17-10-9(13)8(12)7(11)6(18-10)3-5-19(14,15)16/h1,12-18,21-23H,7-11H2,2-5H3;1,6-13H,3-5H2,(H2,14,15,16).
What are the key properties of 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?
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 has a molecular weight of 824.66 g/mol, XLogP of -0.89, 18 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160977640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).