1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate

C14H27O11P3 — CID 88554856

IUPAC1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate
SMILESCC(OC(=O)P)OP(=O)(CC[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)OC(C)OC(=O)P
InChIInChI=1S/C14H27O11P3/c1-6-10(15)12(17)11(16)9(21-6)4-5-28(20,24-7(2)22-13(18)26)25-8(3)23-14(19)27/h6-12,15-17H,4-5,26-27H2,1-3H3/t6-,7?,8?,9-,10-,11-,12-,28?/m1/s1
InChIKeyOXUKTDZJMNOCQY-LHMUCEEBSA-N
MW464.28 g/mol
LogP1.19
Rot. Bonds9

About 1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate

1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate (PubChem CID 88554856) has the molecular formula C14H27O11P3 and a molecular weight of 464.28 g/mol. Its IUPAC name is 1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate.

Molecular Properties

Compound Name1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate
PubChem CID88554856
Molecular FormulaC14H27O11P3
Molecular Weight464.28 g/mol
Exact Mass464.08
IUPAC Name1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate
SMILESCC(OC(=O)P)OP(=O)(CC[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)OC(C)OC(=O)P
InChIInChI=1S/C14H27O11P3/c1-6-10(15)12(17)11(16)9(21-6)4-5-28(20,24-7(2)22-13(18)26)25-8(3)23-14(19)27/h6-12,15-17H,4-5,26-27H2,1-3H3/t6-,7?,8?,9-,10-,11-,12-,28?/m1/s1
InChIKeyOXUKTDZJMNOCQY-LHMUCEEBSA-N
XLogP1.19
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.28
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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
propan-2-yl [propan-2-yloxycarbonyloxymethoxy-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)ethyl]phosphoryl]oxymethyl carbonate
CID 158282702
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
(3S,4S,6R)-2-methyl-6-(2-methylpropyl)oxane-3,4,5-triol
CID 118580383
2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol
CID 59680726
(2S,3R,4S,5S,6R)-2-[(2S)-2-hydroxypropyl]-6-methyloxane-3,4,5-triol
CID 59696974
(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-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(2-methylpropyl)oxan-2-yl]ethylphosphonic acid
CID 168749628
(3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol
CID 139571307
(3R,4S,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 89126966

Frequently Asked Questions

What is the IUPAC name of 1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate?
The IUPAC name of 1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate (CID 88554856) is 1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate.
What is the SMILES notation for 1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate?
The canonical SMILES for 1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate is CC(OC(=O)P)OP(=O)(CC[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)OC(C)OC(=O)P.
What is the InChIKey of 1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate?
The InChIKey is OXUKTDZJMNOCQY-LHMUCEEBSA-N. The full InChI is InChI=1S/C14H27O11P3/c1-6-10(15)12(17)11(16)9(21-6)4-5-28(20,24-7(2)22-13(18)26)25-8(3)23-14(19)27/h6-12,15-17H,4-5,26-27H2,1-3H3/t6-,7?,8?,9-,10-,11-,12-,28?/m1/s1.
What are the key properties of 1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate?
1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate has a molecular weight of 464.28 g/mol, XLogP of 1.19, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-phosphanylcarbonyloxyethoxy-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethyl]phosphoryl]oxyethyl phosphanylformate is sourced from PubChem (CID 88554856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).