(3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-8-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C16H26O3 — CID 22822060

IUPAC(3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-8-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@H]2C[C@@H](O)[C@H](/C=C/CCCCCCO)[C@H]2C1
InChIInChI=1S/C16H26O3/c17-8-6-4-2-1-3-5-7-14-15-11-13(18)9-12(15)10-16(14)19/h5,7,12,14-17,19H,1-4,6,8-11H2/b7-5+/t12-,14+,15-,16+/m0/s1
InChIKeyQEIWYVFYWHBRCY-SEGWENMLSA-N
MW266.38 g/mol
LogP2.46
Rot. Bonds7

About (3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-8-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-8-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 22822060) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-8-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-8-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID22822060
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-8-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESO=C1C[C@H]2C[C@@H](O)[C@H](/C=C/CCCCCCO)[C@H]2C1
InChIInChI=1S/C16H26O3/c17-8-6-4-2-1-3-5-7-14-15-11-13(18)9-12(15)10-16(14)19/h5,7,12,14-17,19H,1-4,6,8-11H2/b7-5+/t12-,14+,15-,16+/m0/s1
InChIKeyQEIWYVFYWHBRCY-SEGWENMLSA-N
XLogP2.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
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 (3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-8-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-8-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 22822060) is (3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-8-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-8-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-8-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is O=C1C[C@H]2C[C@@H](O)[C@H](/C=C/CCCCCCO)[C@H]2C1.
What is the InChIKey of (3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-8-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is QEIWYVFYWHBRCY-SEGWENMLSA-N. The full InChI is InChI=1S/C16H26O3/c17-8-6-4-2-1-3-5-7-14-15-11-13(18)9-12(15)10-16(14)19/h5,7,12,14-17,19H,1-4,6,8-11H2/b7-5+/t12-,14+,15-,16+/m0/s1.
What are the key properties of (3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-8-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-8-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 266.38 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-8-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 22822060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).