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

C23H41O6P — CID 11762053

IUPAC(3R,8aR)-3-hexadecoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
SMILESCCCCCCCCCCCCCCCCO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1
InChIInChI=1S/C23H41O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-30(25)28-19-21-18-26-23(24)22(21)20(2)29-30/h21H,3-19H2,1-2H3/t21-,30-/m1/s1
InChIKeyLXXPVFWDVXTYTB-IIMAJNMQSA-N
MW444.55 g/mol
LogP7.09
Rot. Bonds16

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

(3R,8aR)-3-hexadecoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one (PubChem CID 11762053) has the molecular formula C23H41O6P and a molecular weight of 444.55 g/mol. Its IUPAC name is (3R,8aR)-3-hexadecoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one.

Molecular Properties

Compound Name(3R,8aR)-3-hexadecoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
PubChem CID11762053
Molecular FormulaC23H41O6P
Molecular Weight444.55 g/mol
Exact Mass444.26
IUPAC Name(3R,8aR)-3-hexadecoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
SMILESCCCCCCCCCCCCCCCCO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1
InChIInChI=1S/C23H41O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-30(25)28-19-21-18-26-23(24)22(21)20(2)29-30/h21H,3-19H2,1-2H3/t21-,30-/m1/s1
InChIKeyLXXPVFWDVXTYTB-IIMAJNMQSA-N
XLogP7.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 57.09
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,8aR)-3-hexadecoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The IUPAC name of (3R,8aR)-3-hexadecoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one (CID 11762053) is (3R,8aR)-3-hexadecoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one.
What is the SMILES notation for (3R,8aR)-3-hexadecoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The canonical SMILES for (3R,8aR)-3-hexadecoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one is CCCCCCCCCCCCCCCCO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1.
What is the InChIKey of (3R,8aR)-3-hexadecoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
The InChIKey is LXXPVFWDVXTYTB-IIMAJNMQSA-N. The full InChI is InChI=1S/C23H41O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-30(25)28-19-21-18-26-23(24)22(21)20(2)29-30/h21H,3-19H2,1-2H3/t21-,30-/m1/s1.
What are the key properties of (3R,8aR)-3-hexadecoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?
(3R,8aR)-3-hexadecoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one has a molecular weight of 444.55 g/mol, XLogP of 7.09, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-3-hexadecoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one is sourced from PubChem (CID 11762053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).