(3R,3aS,7aS)-3-hydroxy-3a,5,5,7a-tetramethyl-2,3,4,6-tetrahydro-1H-cyclopenta[a]pentalen-7-one

C15H22O2 — CID 170989692

IUPAC(3R,3aS,7aS)-3-hydroxy-3a,5,5,7a-tetramethyl-2,3,4,6-tetrahydro-1H-cyclopenta[a]pentalen-7-one
SMILESCC1(C)CC2=C(C1)[C@]1(C)[C@H](O)CC[C@]1(C)C2=O
InChIInChI=1S/C15H22O2/c1-13(2)7-9-10(8-13)15(4)11(16)5-6-14(15,3)12(9)17/h11,16H,5-8H2,1-4H3/t11-,14-,15-/m1/s1
InChIKeySOXPVTKPRGHYIT-KCPJHIHWSA-N
MW234.34 g/mol
LogP2.85
Rot. Bonds

About (3R,3aS,7aS)-3-hydroxy-3a,5,5,7a-tetramethyl-2,3,4,6-tetrahydro-1H-cyclopenta[a]pentalen-7-one

(3R,3aS,7aS)-3-hydroxy-3a,5,5,7a-tetramethyl-2,3,4,6-tetrahydro-1H-cyclopenta[a]pentalen-7-one (PubChem CID 170989692) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3R,3aS,7aS)-3-hydroxy-3a,5,5,7a-tetramethyl-2,3,4,6-tetrahydro-1H-cyclopenta[a]pentalen-7-one.

Molecular Properties

Compound Name(3R,3aS,7aS)-3-hydroxy-3a,5,5,7a-tetramethyl-2,3,4,6-tetrahydro-1H-cyclopenta[a]pentalen-7-one
PubChem CID170989692
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3R,3aS,7aS)-3-hydroxy-3a,5,5,7a-tetramethyl-2,3,4,6-tetrahydro-1H-cyclopenta[a]pentalen-7-one
SMILESCC1(C)CC2=C(C1)[C@]1(C)[C@H](O)CC[C@]1(C)C2=O
InChIInChI=1S/C15H22O2/c1-13(2)7-9-10(8-13)15(4)11(16)5-6-14(15,3)12(9)17/h11,16H,5-8H2,1-4H3/t11-,14-,15-/m1/s1
InChIKeySOXPVTKPRGHYIT-KCPJHIHWSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aS)-3-hydroxy-3a,5,5,7a-tetramethyl-2,3,4,6-tetrahydro-1H-cyclopenta[a]pentalen-7-one?
The IUPAC name of (3R,3aS,7aS)-3-hydroxy-3a,5,5,7a-tetramethyl-2,3,4,6-tetrahydro-1H-cyclopenta[a]pentalen-7-one (CID 170989692) is (3R,3aS,7aS)-3-hydroxy-3a,5,5,7a-tetramethyl-2,3,4,6-tetrahydro-1H-cyclopenta[a]pentalen-7-one.
What is the SMILES notation for (3R,3aS,7aS)-3-hydroxy-3a,5,5,7a-tetramethyl-2,3,4,6-tetrahydro-1H-cyclopenta[a]pentalen-7-one?
The canonical SMILES for (3R,3aS,7aS)-3-hydroxy-3a,5,5,7a-tetramethyl-2,3,4,6-tetrahydro-1H-cyclopenta[a]pentalen-7-one is CC1(C)CC2=C(C1)[C@]1(C)[C@H](O)CC[C@]1(C)C2=O.
What is the InChIKey of (3R,3aS,7aS)-3-hydroxy-3a,5,5,7a-tetramethyl-2,3,4,6-tetrahydro-1H-cyclopenta[a]pentalen-7-one?
The InChIKey is SOXPVTKPRGHYIT-KCPJHIHWSA-N. The full InChI is InChI=1S/C15H22O2/c1-13(2)7-9-10(8-13)15(4)11(16)5-6-14(15,3)12(9)17/h11,16H,5-8H2,1-4H3/t11-,14-,15-/m1/s1.
What are the key properties of (3R,3aS,7aS)-3-hydroxy-3a,5,5,7a-tetramethyl-2,3,4,6-tetrahydro-1H-cyclopenta[a]pentalen-7-one?
(3R,3aS,7aS)-3-hydroxy-3a,5,5,7a-tetramethyl-2,3,4,6-tetrahydro-1H-cyclopenta[a]pentalen-7-one has a molecular weight of 234.34 g/mol, XLogP of 2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aS)-3-hydroxy-3a,5,5,7a-tetramethyl-2,3,4,6-tetrahydro-1H-cyclopenta[a]pentalen-7-one is sourced from PubChem (CID 170989692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).