(3aR,3bR,6aS,7R,7aR)-7-methoxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one

C15H24O2 — CID 10014361

IUPAC(3aR,3bR,6aS,7R,7aR)-7-methoxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one
SMILESCO[C@@H]1[C@H]2CC(=O)C[C@@]2(C)[C@@]2(C)CCC[C@@]12C
InChIInChI=1S/C15H24O2/c1-13-6-5-7-15(13,3)14(2)9-10(16)8-11(14)12(13)17-4/h11-12H,5-9H2,1-4H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyUMLXJCMJZHCHDY-QMIVOQANSA-N
MW236.35 g/mol
LogP3.20
Rot. Bonds1

About (3aR,3bR,6aS,7R,7aR)-7-methoxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one

(3aR,3bR,6aS,7R,7aR)-7-methoxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one (PubChem CID 10014361) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3aR,3bR,6aS,7R,7aR)-7-methoxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one.

Molecular Properties

Compound Name(3aR,3bR,6aS,7R,7aR)-7-methoxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one
PubChem CID10014361
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3aR,3bR,6aS,7R,7aR)-7-methoxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one
SMILESCO[C@@H]1[C@H]2CC(=O)C[C@@]2(C)[C@@]2(C)CCC[C@@]12C
InChIInChI=1S/C15H24O2/c1-13-6-5-7-15(13,3)14(2)9-10(16)8-11(14)12(13)17-4/h11-12H,5-9H2,1-4H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyUMLXJCMJZHCHDY-QMIVOQANSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,3bR,6aS,7R,7aR)-7-methoxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,3bR,6aS,7R,7aR)-7-methoxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one?
The IUPAC name of (3aR,3bR,6aS,7R,7aR)-7-methoxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one (CID 10014361) is (3aR,3bR,6aS,7R,7aR)-7-methoxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one.
What is the SMILES notation for (3aR,3bR,6aS,7R,7aR)-7-methoxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one?
The canonical SMILES for (3aR,3bR,6aS,7R,7aR)-7-methoxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one is CO[C@@H]1[C@H]2CC(=O)C[C@@]2(C)[C@@]2(C)CCC[C@@]12C.
What is the InChIKey of (3aR,3bR,6aS,7R,7aR)-7-methoxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one?
The InChIKey is UMLXJCMJZHCHDY-QMIVOQANSA-N. The full InChI is InChI=1S/C15H24O2/c1-13-6-5-7-15(13,3)14(2)9-10(16)8-11(14)12(13)17-4/h11-12H,5-9H2,1-4H3/t11-,12-,13+,14-,15+/m1/s1.
What are the key properties of (3aR,3bR,6aS,7R,7aR)-7-methoxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one?
(3aR,3bR,6aS,7R,7aR)-7-methoxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one has a molecular weight of 236.35 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bR,6aS,7R,7aR)-7-methoxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one is sourced from PubChem (CID 10014361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).