propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate

C18H33O13P — CID 158282702

IUPACpropan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(CCC1OC(C)C(O)C(O)C1O)OCOC(=O)OC(C)C
InChIInChI=1S/C18H33O13P/c1-10(2)29-17(22)25-8-27-32(24,28-9-26-18(23)30-11(3)4)7-6-13-15(20)16(21)14(19)12(5)31-13/h10-16,19-21H,6-9H2,1-5H3
InChIKeyWCFPDDBJCYMQJE-UHFFFAOYSA-N
MW488.42 g/mol
LogP1.51
Rot. Bonds11

About propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate

propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate (PubChem CID 158282702) has the molecular formula C18H33O13P and a molecular weight of 488.42 g/mol. Its IUPAC name is propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate.

Molecular Properties

Compound Namepropan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate
PubChem CID158282702
Molecular FormulaC18H33O13P
Molecular Weight488.42 g/mol
Exact Mass488.17
IUPAC Namepropan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(CCC1OC(C)C(O)C(O)C1O)OCOC(=O)OC(C)C
InChIInChI=1S/C18H33O13P/c1-10(2)29-17(22)25-8-27-32(24,28-9-26-18(23)30-11(3)4)7-6-13-15(20)16(21)14(19)12(5)31-13/h10-16,19-21H,6-9H2,1-5H3
InChIKeyWCFPDDBJCYMQJE-UHFFFAOYSA-N
XLogP1.51
TPSA176.51 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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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
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
1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate
CID 88554856
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
[ethoxy(ethyl)phosphoryl]oxymethyl propan-2-yl carbonate
CID 129169212
(2R,3S,4R,5S,6R)-2-(2-diethoxyphosphorylethyl)-6-prop-2-ynyloxane-3,4,5-triol
CID 166172125
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid
CID 67963326
(3R,6R)-2-methyl-6-propyloxane-3,4,5-triol
CID 147741789
pentan-3-yloxymethyl propan-2-yl carbonate
CID 89141057
(3S,4S,6R)-2-methyl-6-(2-methylpropyl)oxane-3,4,5-triol
CID 118580383
[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 123773219

Frequently Asked Questions

What is the IUPAC name of propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate?
The IUPAC name of propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate (CID 158282702) is propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate.
What is the SMILES notation for propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate?
The canonical SMILES for propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate is CC(C)OC(=O)OCOP(=O)(CCC1OC(C)C(O)C(O)C1O)OCOC(=O)OC(C)C.
What is the InChIKey of propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate?
The InChIKey is WCFPDDBJCYMQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33O13P/c1-10(2)29-17(22)25-8-27-32(24,28-9-26-18(23)30-11(3)4)7-6-13-15(20)16(21)14(19)12(5)31-13/h10-16,19-21H,6-9H2,1-5H3.
What are the key properties of propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate?
propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate has a molecular weight of 488.42 g/mol, XLogP of 1.51, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate is sourced from PubChem (CID 158282702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).