(1'R,3'S,5'S)-3'-(15-hydroxypentadec-1-enyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol

C24H42O4 — CID 54145979

IUPAC(1'R,3'S,5'S)-3'-(15-hydroxypentadec-1-enyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
SMILESOCCCCCCCCCCCCCC=C[C@@H]1C[C@H]2[C@@H](CC23OCCO3)C1O
InChIInChI=1S/C24H42O4/c25-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-20-18-22-21(23(20)26)19-24(22)27-16-17-28-24/h12,14,20-23,25-26H,1-11,13,15-19H2/t20-,21-,22+,23?/m1/s1
InChIKeyOEKIAQGQAKRKLO-SSWODZADSA-N
MW394.60 g/mol
LogP4.98
Rot. Bonds14

About (1'R,3'S,5'S)-3'-(15-hydroxypentadec-1-enyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol

(1'R,3'S,5'S)-3'-(15-hydroxypentadec-1-enyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol (PubChem CID 54145979) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is (1'R,3'S,5'S)-3'-(15-hydroxypentadec-1-enyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol.

Molecular Properties

Compound Name(1'R,3'S,5'S)-3'-(15-hydroxypentadec-1-enyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
PubChem CID54145979
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name(1'R,3'S,5'S)-3'-(15-hydroxypentadec-1-enyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
SMILESOCCCCCCCCCCCCCC=C[C@@H]1C[C@H]2[C@@H](CC23OCCO3)C1O
InChIInChI=1S/C24H42O4/c25-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-20-18-22-21(23(20)26)19-24(22)27-16-17-28-24/h12,14,20-23,25-26H,1-11,13,15-19H2/t20-,21-,22+,23?/m1/s1
InChIKeyOEKIAQGQAKRKLO-SSWODZADSA-N
XLogP4.98
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,3'S,5'S)-3'-(15-hydroxypentadec-1-enyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,3'S,5'S)-3'-(15-hydroxypentadec-1-enyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol?
The IUPAC name of (1'R,3'S,5'S)-3'-(15-hydroxypentadec-1-enyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol (CID 54145979) is (1'R,3'S,5'S)-3'-(15-hydroxypentadec-1-enyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol.
What is the SMILES notation for (1'R,3'S,5'S)-3'-(15-hydroxypentadec-1-enyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol?
The canonical SMILES for (1'R,3'S,5'S)-3'-(15-hydroxypentadec-1-enyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol is OCCCCCCCCCCCCCC=C[C@@H]1C[C@H]2[C@@H](CC23OCCO3)C1O.
What is the InChIKey of (1'R,3'S,5'S)-3'-(15-hydroxypentadec-1-enyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol?
The InChIKey is OEKIAQGQAKRKLO-SSWODZADSA-N. The full InChI is InChI=1S/C24H42O4/c25-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-20-18-22-21(23(20)26)19-24(22)27-16-17-28-24/h12,14,20-23,25-26H,1-11,13,15-19H2/t20-,21-,22+,23?/m1/s1.
What are the key properties of (1'R,3'S,5'S)-3'-(15-hydroxypentadec-1-enyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol?
(1'R,3'S,5'S)-3'-(15-hydroxypentadec-1-enyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol has a molecular weight of 394.60 g/mol, XLogP of 4.98, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3'S,5'S)-3'-(15-hydroxypentadec-1-enyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol is sourced from PubChem (CID 54145979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).