(3aR,4S,5R,6aS)-5-hydroxy-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C16H28O3 — CID 134889101

IUPAC(3aR,4S,5R,6aS)-5-hydroxy-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC[C@H](CCCC[C@H]1[C@@H]2CC(=O)C[C@@H]2C[C@H]1O)OC
InChIInChI=1S/C16H28O3/c1-3-13(19-2)6-4-5-7-14-15-10-12(17)8-11(15)9-16(14)18/h11,13-16,18H,3-10H2,1-2H3/t11-,13-,14+,15-,16-/m1/s1
InChIKeyUTENLIPMOBZSAI-YMILTQATSA-N
MW268.40 g/mol
LogP2.95
Rot. Bonds7

About (3aR,4S,5R,6aS)-5-hydroxy-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aR,4S,5R,6aS)-5-hydroxy-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 134889101) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-5-hydroxy-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-5-hydroxy-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID134889101
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(3aR,4S,5R,6aS)-5-hydroxy-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC[C@H](CCCC[C@H]1[C@@H]2CC(=O)C[C@@H]2C[C@H]1O)OC
InChIInChI=1S/C16H28O3/c1-3-13(19-2)6-4-5-7-14-15-10-12(17)8-11(15)9-16(14)18/h11,13-16,18H,3-10H2,1-2H3/t11-,13-,14+,15-,16-/m1/s1
InChIKeyUTENLIPMOBZSAI-YMILTQATSA-N
XLogP2.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4S,5R,6aS)-5-hydroxy-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6aS)-5-hydroxy-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,4S,5R,6aS)-5-hydroxy-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 134889101) is (3aR,4S,5R,6aS)-5-hydroxy-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,4S,5R,6aS)-5-hydroxy-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,4S,5R,6aS)-5-hydroxy-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC[C@H](CCCC[C@H]1[C@@H]2CC(=O)C[C@@H]2C[C@H]1O)OC.
What is the InChIKey of (3aR,4S,5R,6aS)-5-hydroxy-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is UTENLIPMOBZSAI-YMILTQATSA-N. The full InChI is InChI=1S/C16H28O3/c1-3-13(19-2)6-4-5-7-14-15-10-12(17)8-11(15)9-16(14)18/h11,13-16,18H,3-10H2,1-2H3/t11-,13-,14+,15-,16-/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-5-hydroxy-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aR,4S,5R,6aS)-5-hydroxy-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 268.40 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-5-hydroxy-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 134889101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).