(3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one

C23H41O7P — CID 163061412

IUPAC(3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
SMILESCCC[C@@H](O)CCCCCCCCCCCCO[P@@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1
InChIInChI=1S/C23H41O7P/c1-3-14-21(24)15-12-10-8-6-4-5-7-9-11-13-16-28-31(26)29-18-20-17-27-23(25)22(20)19(2)30-31/h20-21,24H,3-18H2,1-2H3/t20-,21-,31+/m1/s1
InChIKeyAKDBMRUOZOXUBI-OTTFNGSOSA-N
MW460.55 g/mol
LogP6.06
Rot. Bonds16

About (3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one

(3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one (PubChem CID 163061412) has the molecular formula C23H41O7P and a molecular weight of 460.55 g/mol. Its IUPAC name is (3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one.

Molecular Properties

Compound Name(3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
PubChem CID163061412
Molecular FormulaC23H41O7P
Molecular Weight460.55 g/mol
Exact Mass460.26
IUPAC Name(3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
SMILESCCC[C@@H](O)CCCCCCCCCCCCO[P@@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1
InChIInChI=1S/C23H41O7P/c1-3-14-21(24)15-12-10-8-6-4-5-7-9-11-13-16-28-31(26)29-18-20-17-27-23(25)22(20)19(2)30-31/h20-21,24H,3-18H2,1-2H3/t20-,21-,31+/m1/s1
InChIKeyAKDBMRUOZOXUBI-OTTFNGSOSA-N
XLogP6.06
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The IUPAC name of (3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one (CID 163061412) is (3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one.
What is the SMILES notation for (3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The canonical SMILES for (3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one is CCC[C@@H](O)CCCCCCCCCCCCO[P@@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1.
What is the InChIKey of (3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The InChIKey is AKDBMRUOZOXUBI-OTTFNGSOSA-N. The full InChI is InChI=1S/C23H41O7P/c1-3-14-21(24)15-12-10-8-6-4-5-7-9-11-13-16-28-31(26)29-18-20-17-27-23(25)22(20)19(2)30-31/h20-21,24H,3-18H2,1-2H3/t20-,21-,31+/m1/s1.
What are the key properties of (3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
(3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one has a molecular weight of 460.55 g/mol, XLogP of 6.06, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3-[(13R)-13-hydroxyhexadecoxy]-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one is sourced from PubChem (CID 163061412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).