(3aS,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one

C13H20O2 — CID 134856918

IUPAC(3aS,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one
SMILESCC1(C)CC2C[C@@]3(O)CCC(=O)[C@H]3C2C1
InChIInChI=1S/C13H20O2/c1-12(2)5-8-6-13(15)4-3-10(14)11(13)9(8)7-12/h8-9,11,15H,3-7H2,1-2H3/t8?,9?,11-,13+/m1/s1
InChIKeyXKXDQCLHOMGGJX-VMDDULLHSA-N
MW208.30 g/mol
LogP2.15
Rot. Bonds

About (3aS,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one

(3aS,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one (PubChem CID 134856918) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (3aS,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one.

Molecular Properties

Compound Name(3aS,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one
PubChem CID134856918
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(3aS,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one
SMILESCC1(C)CC2C[C@@]3(O)CCC(=O)[C@H]3C2C1
InChIInChI=1S/C13H20O2/c1-12(2)5-8-6-13(15)4-3-10(14)11(13)9(8)7-12/h8-9,11,15H,3-7H2,1-2H3/t8?,9?,11-,13+/m1/s1
InChIKeyXKXDQCLHOMGGJX-VMDDULLHSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one?
The IUPAC name of (3aS,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one (CID 134856918) is (3aS,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one.
What is the SMILES notation for (3aS,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one?
The canonical SMILES for (3aS,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one is CC1(C)CC2C[C@@]3(O)CCC(=O)[C@H]3C2C1.
What is the InChIKey of (3aS,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one?
The InChIKey is XKXDQCLHOMGGJX-VMDDULLHSA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2)5-8-6-13(15)4-3-10(14)11(13)9(8)7-12/h8-9,11,15H,3-7H2,1-2H3/t8?,9?,11-,13+/m1/s1.
What are the key properties of (3aS,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one?
(3aS,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one has a molecular weight of 208.30 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one is sourced from PubChem (CID 134856918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).