(8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one

C24H43O6P — CID 101182232

IUPAC(8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
SMILESCCCCCCCCCCCCCCCCOP1(=O)OC[C@H]2COC(=O)C2=C(CC)O1
InChIInChI=1S/C24H43O6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-31(26)29-20-21-19-27-24(25)23(21)22(4-2)30-31/h21H,3-20H2,1-2H3/t21-,31?/m1/s1
InChIKeyNESUOKQUVWDIJP-UBIBJYAGSA-N
MW458.58 g/mol
LogP7.48
Rot. Bonds17

About (8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one

(8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one (PubChem CID 101182232) has the molecular formula C24H43O6P and a molecular weight of 458.58 g/mol. Its IUPAC name is (8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one.

Molecular Properties

Compound Name(8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
PubChem CID101182232
Molecular FormulaC24H43O6P
Molecular Weight458.58 g/mol
Exact Mass458.28
IUPAC Name(8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
SMILESCCCCCCCCCCCCCCCCOP1(=O)OC[C@H]2COC(=O)C2=C(CC)O1
InChIInChI=1S/C24H43O6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-31(26)29-20-21-19-27-24(25)23(21)22(4-2)30-31/h21H,3-20H2,1-2H3/t21-,31?/m1/s1
InChIKeyNESUOKQUVWDIJP-UBIBJYAGSA-N
XLogP7.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The IUPAC name of (8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one (CID 101182232) is (8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one.
What is the SMILES notation for (8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The canonical SMILES for (8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one is CCCCCCCCCCCCCCCCOP1(=O)OC[C@H]2COC(=O)C2=C(CC)O1.
What is the InChIKey of (8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The InChIKey is NESUOKQUVWDIJP-UBIBJYAGSA-N. The full InChI is InChI=1S/C24H43O6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-31(26)29-20-21-19-27-24(25)23(21)22(4-2)30-31/h21H,3-20H2,1-2H3/t21-,31?/m1/s1.
What are the key properties of (8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
(8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one has a molecular weight of 458.58 g/mol, XLogP of 7.48, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-5-ethyl-3-hexadecoxy-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one is sourced from PubChem (CID 101182232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).