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

C15H24O3 — CID 170989689

IUPAC(1R,3R,3aR,3bR,6aS,7aS)-3,3a-dihydroxy-1,5,5,7a-tetramethyl-2,3,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one
SMILESC[C@@H]1C[C@@H](O)[C@@]2(O)[C@@H]3CC(C)(C)C[C@@H]3C(=O)[C@@]12C
InChIInChI=1S/C15H24O3/c1-8-5-11(16)15(18)10-7-13(2,3)6-9(10)12(17)14(8,15)4/h8-11,16,18H,5-7H2,1-4H3/t8-,9+,10-,11-,14-,15+/m1/s1
InChIKeyVZVZPNBCEVMJDM-YIBGNZATSA-N
MW252.35 g/mol
LogP1.76
Rot. Bonds

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

(1R,3R,3aR,3bR,6aS,7aS)-3,3a-dihydroxy-1,5,5,7a-tetramethyl-2,3,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one (PubChem CID 170989689) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1R,3R,3aR,3bR,6aS,7aS)-3,3a-dihydroxy-1,5,5,7a-tetramethyl-2,3,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one.

Molecular Properties

Compound Name(1R,3R,3aR,3bR,6aS,7aS)-3,3a-dihydroxy-1,5,5,7a-tetramethyl-2,3,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one
PubChem CID170989689
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1R,3R,3aR,3bR,6aS,7aS)-3,3a-dihydroxy-1,5,5,7a-tetramethyl-2,3,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one
SMILESC[C@@H]1C[C@@H](O)[C@@]2(O)[C@@H]3CC(C)(C)C[C@@H]3C(=O)[C@@]12C
InChIInChI=1S/C15H24O3/c1-8-5-11(16)15(18)10-7-13(2,3)6-9(10)12(17)14(8,15)4/h8-11,16,18H,5-7H2,1-4H3/t8-,9+,10-,11-,14-,15+/m1/s1
InChIKeyVZVZPNBCEVMJDM-YIBGNZATSA-N
XLogP1.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aR,3bR,6aS,7aS)-3,3a-dihydroxy-1,5,5,7a-tetramethyl-2,3,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one?
The IUPAC name of (1R,3R,3aR,3bR,6aS,7aS)-3,3a-dihydroxy-1,5,5,7a-tetramethyl-2,3,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one (CID 170989689) is (1R,3R,3aR,3bR,6aS,7aS)-3,3a-dihydroxy-1,5,5,7a-tetramethyl-2,3,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one.
What is the SMILES notation for (1R,3R,3aR,3bR,6aS,7aS)-3,3a-dihydroxy-1,5,5,7a-tetramethyl-2,3,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one?
The canonical SMILES for (1R,3R,3aR,3bR,6aS,7aS)-3,3a-dihydroxy-1,5,5,7a-tetramethyl-2,3,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one is C[C@@H]1C[C@@H](O)[C@@]2(O)[C@@H]3CC(C)(C)C[C@@H]3C(=O)[C@@]12C.
What is the InChIKey of (1R,3R,3aR,3bR,6aS,7aS)-3,3a-dihydroxy-1,5,5,7a-tetramethyl-2,3,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one?
The InChIKey is VZVZPNBCEVMJDM-YIBGNZATSA-N. The full InChI is InChI=1S/C15H24O3/c1-8-5-11(16)15(18)10-7-13(2,3)6-9(10)12(17)14(8,15)4/h8-11,16,18H,5-7H2,1-4H3/t8-,9+,10-,11-,14-,15+/m1/s1.
What are the key properties of (1R,3R,3aR,3bR,6aS,7aS)-3,3a-dihydroxy-1,5,5,7a-tetramethyl-2,3,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one?
(1R,3R,3aR,3bR,6aS,7aS)-3,3a-dihydroxy-1,5,5,7a-tetramethyl-2,3,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one has a molecular weight of 252.35 g/mol, XLogP of 1.76, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aR,3bR,6aS,7aS)-3,3a-dihydroxy-1,5,5,7a-tetramethyl-2,3,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one is sourced from PubChem (CID 170989689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).