7-[(1S,2S)-2-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-4-en-1-ol

C32H56O5 — CID 70396359

IUPAC7-[(1S,2S)-2-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-4-en-1-ol
SMILESCCCCC(C)(C)C(C=C[C@H]1C(OC2CCCCO2)CC[C@@H]1CCC=CCCCO)OC1CCCCO1
InChIInChI=1S/C32H56O5/c1-4-5-22-32(2,3)29(37-31-17-11-14-25-35-31)21-19-27-26(15-9-7-6-8-12-23-33)18-20-28(27)36-30-16-10-13-24-34-30/h6-7,19,21,26-31,33H,4-5,8-18,20,22-25H2,1-3H3/t26-,27+,28?,29?,30?,31?/m0/s1
InChIKeyGYFFHKLGXNADOO-CQXORDOQSA-N
MW520.80 g/mol
LogP7.72
Rot. Bonds16

About 7-[(1S,2S)-2-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-4-en-1-ol

7-[(1S,2S)-2-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-4-en-1-ol (PubChem CID 70396359) has the molecular formula C32H56O5 and a molecular weight of 520.80 g/mol. Its IUPAC name is 7-[(1S,2S)-2-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-4-en-1-ol.

Molecular Properties

Compound Name7-[(1S,2S)-2-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-4-en-1-ol
PubChem CID70396359
Molecular FormulaC32H56O5
Molecular Weight520.80 g/mol
Exact Mass520.41
IUPAC Name7-[(1S,2S)-2-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-4-en-1-ol
SMILESCCCCC(C)(C)C(C=C[C@H]1C(OC2CCCCO2)CC[C@@H]1CCC=CCCCO)OC1CCCCO1
InChIInChI=1S/C32H56O5/c1-4-5-22-32(2,3)29(37-31-17-11-14-25-35-31)21-19-27-26(15-9-7-6-8-12-23-33)18-20-28(27)36-30-16-10-13-24-34-30/h6-7,19,21,26-31,33H,4-5,8-18,20,22-25H2,1-3H3/t26-,27+,28?,29?,30?,31?/m0/s1
InChIKeyGYFFHKLGXNADOO-CQXORDOQSA-N
XLogP7.72
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1S,2S)-2-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-4-en-1-ol?
The IUPAC name of 7-[(1S,2S)-2-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-4-en-1-ol (CID 70396359) is 7-[(1S,2S)-2-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-4-en-1-ol.
What is the SMILES notation for 7-[(1S,2S)-2-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-4-en-1-ol?
The canonical SMILES for 7-[(1S,2S)-2-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-4-en-1-ol is CCCCC(C)(C)C(C=C[C@H]1C(OC2CCCCO2)CC[C@@H]1CCC=CCCCO)OC1CCCCO1.
What is the InChIKey of 7-[(1S,2S)-2-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-4-en-1-ol?
The InChIKey is GYFFHKLGXNADOO-CQXORDOQSA-N. The full InChI is InChI=1S/C32H56O5/c1-4-5-22-32(2,3)29(37-31-17-11-14-25-35-31)21-19-27-26(15-9-7-6-8-12-23-33)18-20-28(27)36-30-16-10-13-24-34-30/h6-7,19,21,26-31,33H,4-5,8-18,20,22-25H2,1-3H3/t26-,27+,28?,29?,30?,31?/m0/s1.
What are the key properties of 7-[(1S,2S)-2-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-4-en-1-ol?
7-[(1S,2S)-2-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-4-en-1-ol has a molecular weight of 520.80 g/mol, XLogP of 7.72, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-4-en-1-ol is sourced from PubChem (CID 70396359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).