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

C14H22O2 — CID 10353518

IUPAC(3aR,3bR,6aS,7R,7aR)-7-hydroxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one
SMILESC[C@]12CCC[C@@]1(C)[C@H](O)[C@H]1CC(=O)C[C@]12C
InChIInChI=1S/C14H22O2/c1-12-5-4-6-14(12,3)13(2)8-9(15)7-10(13)11(12)16/h10-11,16H,4-8H2,1-3H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyBMDLJAUIXVPHGU-RGDJUOJXSA-N
MW222.33 g/mol
LogP2.54
Rot. Bonds

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

(3aR,3bR,6aS,7R,7aR)-7-hydroxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one (PubChem CID 10353518) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3aR,3bR,6aS,7R,7aR)-7-hydroxy-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-hydroxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one
PubChem CID10353518
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3aR,3bR,6aS,7R,7aR)-7-hydroxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one
SMILESC[C@]12CCC[C@@]1(C)[C@H](O)[C@H]1CC(=O)C[C@]12C
InChIInChI=1S/C14H22O2/c1-12-5-4-6-14(12,3)13(2)8-9(15)7-10(13)11(12)16/h10-11,16H,4-8H2,1-3H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyBMDLJAUIXVPHGU-RGDJUOJXSA-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 (3aR,3bR,6aS,7R,7aR)-7-hydroxy-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-hydroxy-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-hydroxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one (CID 10353518) is (3aR,3bR,6aS,7R,7aR)-7-hydroxy-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-hydroxy-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-hydroxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one is C[C@]12CCC[C@@]1(C)[C@H](O)[C@H]1CC(=O)C[C@]12C.
What is the InChIKey of (3aR,3bR,6aS,7R,7aR)-7-hydroxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one?
The InChIKey is BMDLJAUIXVPHGU-RGDJUOJXSA-N. The full InChI is InChI=1S/C14H22O2/c1-12-5-4-6-14(12,3)13(2)8-9(15)7-10(13)11(12)16/h10-11,16H,4-8H2,1-3H3/t10-,11-,12+,13-,14+/m1/s1.
What are the key properties of (3aR,3bR,6aS,7R,7aR)-7-hydroxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one?
(3aR,3bR,6aS,7R,7aR)-7-hydroxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-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 (3aR,3bR,6aS,7R,7aR)-7-hydroxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one is sourced from PubChem (CID 10353518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).