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

C16H28O2 — CID 76970935

IUPAC(3aS,4R,6aS)-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC[C@H](CCCC[C@@H]1CC[C@H]2CC(=O)C[C@@H]12)OC
InChIInChI=1S/C16H28O2/c1-3-15(18-2)7-5-4-6-12-8-9-13-10-14(17)11-16(12)13/h12-13,15-16H,3-11H2,1-2H3/t12-,13+,15-,16+/m1/s1
InChIKeyKDULJHFMZBRAHO-CLWVCHIJSA-N
MW252.40 g/mol
LogP3.98
Rot. Bonds7

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

(3aS,4R,6aS)-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 76970935) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (3aS,4R,6aS)-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,6aS)-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID76970935
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(3aS,4R,6aS)-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC[C@H](CCCC[C@@H]1CC[C@H]2CC(=O)C[C@@H]12)OC
InChIInChI=1S/C16H28O2/c1-3-15(18-2)7-5-4-6-12-8-9-13-10-14(17)11-16(12)13/h12-13,15-16H,3-11H2,1-2H3/t12-,13+,15-,16+/m1/s1
InChIKeyKDULJHFMZBRAHO-CLWVCHIJSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cioteronel
CID 55994
rac-(3aR,5R,6aS)-5-methoxy-octahydropentalen-2-one
CID 10997248
1,5-Cis-verknupften
CID 378378
(3aS,4R,6aS)-4-[(5S)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 378381
6-(5-Ethoxyhept-1-yl)bicyclo[3.3.0]octan-3-one
CID 10400739
Ethocyn
CID 131801058
methyl 2-(4-oxo-2,3,3a,5,6,6a-hexahydro-1H-pentalen-1-yl)acetate
CID 72760607
(3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 134856071
(3aR,4S,5R,6aS)-5-hydroxy-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 134889101
methyl 6-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethyl-6-oxohexanoate
CID 135053742
(3aR,4S,6aR)-4-[(5S)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 76970936
(3aS,4S,6aS)-4-[(5S)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 76970937

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aS)-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4R,6aS)-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 76970935) is (3aS,4R,6aS)-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4R,6aS)-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,6aS)-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC[C@H](CCCC[C@@H]1CC[C@H]2CC(=O)C[C@@H]12)OC.
What is the InChIKey of (3aS,4R,6aS)-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is KDULJHFMZBRAHO-CLWVCHIJSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-15(18-2)7-5-4-6-12-8-9-13-10-14(17)11-16(12)13/h12-13,15-16H,3-11H2,1-2H3/t12-,13+,15-,16+/m1/s1.
What are the key properties of (3aS,4R,6aS)-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,6aS)-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 252.40 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aS)-4-[(5R)-5-methoxyheptyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 76970935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).