7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol

C25H46O3 — CID 54288167

IUPAC7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol
SMILESCCCCCCOCCCC[C@H]1[C@@H](CC=CCCC(C)(C)CO)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C25H46O3/c1-4-5-6-11-18-27-19-12-9-14-22-21(23-15-16-24(22)28-23)13-8-7-10-17-25(2,3)20-26/h7-8,21-24,26H,4-6,9-20H2,1-3H3/t21-,22+,23-,24+/m1/s1
InChIKeyRVQAHNIZGYCQQI-QPXUXIHVSA-N
MW394.64 g/mol
LogP6.29
Rot. Bonds16

About 7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol

7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol (PubChem CID 54288167) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol
PubChem CID54288167
Molecular FormulaC25H46O3
Molecular Weight394.64 g/mol
Exact Mass394.34
IUPAC Name7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol
SMILESCCCCCCOCCCC[C@H]1[C@@H](CC=CCCC(C)(C)CO)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C25H46O3/c1-4-5-6-11-18-27-19-12-9-14-22-21(23-15-16-24(22)28-23)13-8-7-10-17-25(2,3)20-26/h7-8,21-24,26H,4-6,9-20H2,1-3H3/t21-,22+,23-,24+/m1/s1
InChIKeyRVQAHNIZGYCQQI-QPXUXIHVSA-N
XLogP6.29
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol (CID 54288167) is 7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol is CCCCCCOCCCC[C@H]1[C@@H](CC=CCCC(C)(C)CO)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol?
The InChIKey is RVQAHNIZGYCQQI-QPXUXIHVSA-N. The full InChI is InChI=1S/C25H46O3/c1-4-5-6-11-18-27-19-12-9-14-22-21(23-15-16-24(22)28-23)13-8-7-10-17-25(2,3)20-26/h7-8,21-24,26H,4-6,9-20H2,1-3H3/t21-,22+,23-,24+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol?
7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol has a molecular weight of 394.64 g/mol, XLogP of 6.29, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol is sourced from PubChem (CID 54288167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).