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

C14H22O2 — CID 24862244

IUPAC(3aS,3bR,6aR,7aS)-7a-hydroxy-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-one
SMILESCC1(C)C[C@@H]2C[C@@]3(O)CCC(=O)[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C14H22O2/c1-12(2)6-9-7-14(16)5-4-11(15)13(14,3)10(9)8-12/h9-10,16H,4-8H2,1-3H3/t9-,10-,13-,14+/m1/s1
InChIKeyMLYARXYFKNEDNP-MHWZDGSBSA-N
MW222.33 g/mol
LogP2.54
Rot. Bonds

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

(3aS,3bR,6aR,7aS)-7a-hydroxy-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-one (PubChem CID 24862244) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3aS,3bR,6aR,7aS)-7a-hydroxy-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-one.

Molecular Properties

Compound Name(3aS,3bR,6aR,7aS)-7a-hydroxy-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-one
PubChem CID24862244
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3aS,3bR,6aR,7aS)-7a-hydroxy-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-one
SMILESCC1(C)C[C@@H]2C[C@@]3(O)CCC(=O)[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C14H22O2/c1-12(2)6-9-7-14(16)5-4-11(15)13(14,3)10(9)8-12/h9-10,16H,4-8H2,1-3H3/t9-,10-,13-,14+/m1/s1
InChIKeyMLYARXYFKNEDNP-MHWZDGSBSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,6aR,7aS)-7a-hydroxy-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-one?
The IUPAC name of (3aS,3bR,6aR,7aS)-7a-hydroxy-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-one (CID 24862244) is (3aS,3bR,6aR,7aS)-7a-hydroxy-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-one.
What is the SMILES notation for (3aS,3bR,6aR,7aS)-7a-hydroxy-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-one?
The canonical SMILES for (3aS,3bR,6aR,7aS)-7a-hydroxy-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-one is CC1(C)C[C@@H]2C[C@@]3(O)CCC(=O)[C@@]3(C)[C@@H]2C1.
What is the InChIKey of (3aS,3bR,6aR,7aS)-7a-hydroxy-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-one?
The InChIKey is MLYARXYFKNEDNP-MHWZDGSBSA-N. The full InChI is InChI=1S/C14H22O2/c1-12(2)6-9-7-14(16)5-4-11(15)13(14,3)10(9)8-12/h9-10,16H,4-8H2,1-3H3/t9-,10-,13-,14+/m1/s1.
What are the key properties of (3aS,3bR,6aR,7aS)-7a-hydroxy-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-one?
(3aS,3bR,6aR,7aS)-7a-hydroxy-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-one has a molecular weight of 222.33 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,6aR,7aS)-7a-hydroxy-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-one is sourced from PubChem (CID 24862244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).