(3R,8aS)-5-methyl-3-oxo-3-pentadecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one

C22H39O6P — CID 118728274

IUPAC(3R,8aS)-5-methyl-3-oxo-3-pentadecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
SMILESCCCCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(C)O1
InChIInChI=1S/C22H39O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-29(24)27-18-20-17-25-22(23)21(20)19(2)28-29/h20H,3-18H2,1-2H3/t20-,29+/m0/s1
InChIKeyBHKGHKHKDXVQJF-AFJIDDCJSA-N
MW430.52 g/mol
LogP6.70
Rot. Bonds15

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

(3R,8aS)-5-methyl-3-oxo-3-pentadecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one (PubChem CID 118728274) has the molecular formula C22H39O6P and a molecular weight of 430.52 g/mol. Its IUPAC name is (3R,8aS)-5-methyl-3-oxo-3-pentadecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one.

Molecular Properties

Compound Name(3R,8aS)-5-methyl-3-oxo-3-pentadecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
PubChem CID118728274
Molecular FormulaC22H39O6P
Molecular Weight430.52 g/mol
Exact Mass430.25
IUPAC Name(3R,8aS)-5-methyl-3-oxo-3-pentadecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
SMILESCCCCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(C)O1
InChIInChI=1S/C22H39O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-29(24)27-18-20-17-25-22(23)21(20)19(2)28-29/h20H,3-18H2,1-2H3/t20-,29+/m0/s1
InChIKeyBHKGHKHKDXVQJF-AFJIDDCJSA-N
XLogP6.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 56.70
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 (3R,8aS)-5-methyl-3-oxo-3-pentadecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The IUPAC name of (3R,8aS)-5-methyl-3-oxo-3-pentadecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one (CID 118728274) is (3R,8aS)-5-methyl-3-oxo-3-pentadecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one.
What is the SMILES notation for (3R,8aS)-5-methyl-3-oxo-3-pentadecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The canonical SMILES for (3R,8aS)-5-methyl-3-oxo-3-pentadecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one is CCCCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(C)O1.
What is the InChIKey of (3R,8aS)-5-methyl-3-oxo-3-pentadecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The InChIKey is BHKGHKHKDXVQJF-AFJIDDCJSA-N. The full InChI is InChI=1S/C22H39O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-29(24)27-18-20-17-25-22(23)21(20)19(2)28-29/h20H,3-18H2,1-2H3/t20-,29+/m0/s1.
What are the key properties of (3R,8aS)-5-methyl-3-oxo-3-pentadecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
(3R,8aS)-5-methyl-3-oxo-3-pentadecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one has a molecular weight of 430.52 g/mol, XLogP of 6.70, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-5-methyl-3-oxo-3-pentadecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one is sourced from PubChem (CID 118728274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).