(3aR,3bR,5R,6aR,7aR)-5-methoxy-7,7-dimethyl-3b,4,5,6,6a,7a-hexahydro-3aH-cyclopenta[a]pentalen-1-one

C14H20O2 — CID 102044631

IUPAC(3aR,3bR,5R,6aR,7aR)-5-methoxy-7,7-dimethyl-3b,4,5,6,6a,7a-hexahydro-3aH-cyclopenta[a]pentalen-1-one
SMILESCO[C@@H]1C[C@@H]2[C@H]3C=CC(=O)[C@H]3C(C)(C)[C@@H]2C1
InChIInChI=1S/C14H20O2/c1-14(2)11-7-8(16-3)6-10(11)9-4-5-12(15)13(9)14/h4-5,8-11,13H,6-7H2,1-3H3/t8-,9-,10-,11-,13+/m1/s1
InChIKeyWLFSZQHQFIXPCB-CJJWORHMSA-N
MW220.31 g/mol
LogP2.44
Rot. Bonds1

About (3aR,3bR,5R,6aR,7aR)-5-methoxy-7,7-dimethyl-3b,4,5,6,6a,7a-hexahydro-3aH-cyclopenta[a]pentalen-1-one

(3aR,3bR,5R,6aR,7aR)-5-methoxy-7,7-dimethyl-3b,4,5,6,6a,7a-hexahydro-3aH-cyclopenta[a]pentalen-1-one (PubChem CID 102044631) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (3aR,3bR,5R,6aR,7aR)-5-methoxy-7,7-dimethyl-3b,4,5,6,6a,7a-hexahydro-3aH-cyclopenta[a]pentalen-1-one.

Molecular Properties

Compound Name(3aR,3bR,5R,6aR,7aR)-5-methoxy-7,7-dimethyl-3b,4,5,6,6a,7a-hexahydro-3aH-cyclopenta[a]pentalen-1-one
PubChem CID102044631
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(3aR,3bR,5R,6aR,7aR)-5-methoxy-7,7-dimethyl-3b,4,5,6,6a,7a-hexahydro-3aH-cyclopenta[a]pentalen-1-one
SMILESCO[C@@H]1C[C@@H]2[C@H]3C=CC(=O)[C@H]3C(C)(C)[C@@H]2C1
InChIInChI=1S/C14H20O2/c1-14(2)11-7-8(16-3)6-10(11)9-4-5-12(15)13(9)14/h4-5,8-11,13H,6-7H2,1-3H3/t8-,9-,10-,11-,13+/m1/s1
InChIKeyWLFSZQHQFIXPCB-CJJWORHMSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,3bR,5R,6aR,7aR)-5-methoxy-7,7-dimethyl-3b,4,5,6,6a,7a-hexahydro-3aH-cyclopenta[a]pentalen-1-one?
The IUPAC name of (3aR,3bR,5R,6aR,7aR)-5-methoxy-7,7-dimethyl-3b,4,5,6,6a,7a-hexahydro-3aH-cyclopenta[a]pentalen-1-one (CID 102044631) is (3aR,3bR,5R,6aR,7aR)-5-methoxy-7,7-dimethyl-3b,4,5,6,6a,7a-hexahydro-3aH-cyclopenta[a]pentalen-1-one.
What is the SMILES notation for (3aR,3bR,5R,6aR,7aR)-5-methoxy-7,7-dimethyl-3b,4,5,6,6a,7a-hexahydro-3aH-cyclopenta[a]pentalen-1-one?
The canonical SMILES for (3aR,3bR,5R,6aR,7aR)-5-methoxy-7,7-dimethyl-3b,4,5,6,6a,7a-hexahydro-3aH-cyclopenta[a]pentalen-1-one is CO[C@@H]1C[C@@H]2[C@H]3C=CC(=O)[C@H]3C(C)(C)[C@@H]2C1.
What is the InChIKey of (3aR,3bR,5R,6aR,7aR)-5-methoxy-7,7-dimethyl-3b,4,5,6,6a,7a-hexahydro-3aH-cyclopenta[a]pentalen-1-one?
The InChIKey is WLFSZQHQFIXPCB-CJJWORHMSA-N. The full InChI is InChI=1S/C14H20O2/c1-14(2)11-7-8(16-3)6-10(11)9-4-5-12(15)13(9)14/h4-5,8-11,13H,6-7H2,1-3H3/t8-,9-,10-,11-,13+/m1/s1.
What are the key properties of (3aR,3bR,5R,6aR,7aR)-5-methoxy-7,7-dimethyl-3b,4,5,6,6a,7a-hexahydro-3aH-cyclopenta[a]pentalen-1-one?
(3aR,3bR,5R,6aR,7aR)-5-methoxy-7,7-dimethyl-3b,4,5,6,6a,7a-hexahydro-3aH-cyclopenta[a]pentalen-1-one has a molecular weight of 220.31 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bR,5R,6aR,7aR)-5-methoxy-7,7-dimethyl-3b,4,5,6,6a,7a-hexahydro-3aH-cyclopenta[a]pentalen-1-one is sourced from PubChem (CID 102044631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).