(2R,3S,3aS,6aS)-3-[(Z,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C21H34O3 — CID 70409447

IUPAC(2R,3S,3aS,6aS)-3-[(Z,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESOCCCCCC1=C[C@H]2C[C@@H](O)[C@@H](/C=C\[C@@H](O)C3CCCC3)[C@H]2C1
InChIInChI=1S/C21H34O3/c22-11-5-1-2-6-15-12-17-14-21(24)18(19(17)13-15)9-10-20(23)16-7-3-4-8-16/h9-10,12,16-24H,1-8,11,13-14H2/b10-9-/t17-,18-,19-,20+,21+/m0/s1
InChIKeyOXQNTWIEGOIVDO-AGWWWCFWSA-N
MW334.50 g/mol
LogP3.59
Rot. Bonds8

About (2R,3S,3aS,6aS)-3-[(Z,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3S,3aS,6aS)-3-[(Z,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 70409447) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (2R,3S,3aS,6aS)-3-[(Z,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3S,3aS,6aS)-3-[(Z,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID70409447
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(2R,3S,3aS,6aS)-3-[(Z,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESOCCCCCC1=C[C@H]2C[C@@H](O)[C@@H](/C=C\[C@@H](O)C3CCCC3)[C@H]2C1
InChIInChI=1S/C21H34O3/c22-11-5-1-2-6-15-12-17-14-21(24)18(19(17)13-15)9-10-20(23)16-7-3-4-8-16/h9-10,12,16-24H,1-8,11,13-14H2/b10-9-/t17-,18-,19-,20+,21+/m0/s1
InChIKeyOXQNTWIEGOIVDO-AGWWWCFWSA-N
XLogP3.59
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.59
H-Bond Donors ≤ 53
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 (2R,3S,3aS,6aS)-3-[(Z,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3S,3aS,6aS)-3-[(Z,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 70409447) is (2R,3S,3aS,6aS)-3-[(Z,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3S,3aS,6aS)-3-[(Z,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3S,3aS,6aS)-3-[(Z,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is OCCCCCC1=C[C@H]2C[C@@H](O)[C@@H](/C=C\[C@@H](O)C3CCCC3)[C@H]2C1.
What is the InChIKey of (2R,3S,3aS,6aS)-3-[(Z,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is OXQNTWIEGOIVDO-AGWWWCFWSA-N. The full InChI is InChI=1S/C21H34O3/c22-11-5-1-2-6-15-12-17-14-21(24)18(19(17)13-15)9-10-20(23)16-7-3-4-8-16/h9-10,12,16-24H,1-8,11,13-14H2/b10-9-/t17-,18-,19-,20+,21+/m0/s1.
What are the key properties of (2R,3S,3aS,6aS)-3-[(Z,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3S,3aS,6aS)-3-[(Z,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 334.50 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aS,6aS)-3-[(Z,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-(5-hydroxypentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 70409447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).