(3S,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one

C15H24O3 — CID 139589728

IUPAC(3S,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one
SMILESC[C@@H]1C(=O)C[C@]2(O)C[C@@]3(O)CC(C)(C)C[C@H]3[C@]12C
InChIInChI=1S/C15H24O3/c1-9-10(16)5-15(18)8-14(17)7-12(2,3)6-11(14)13(9,15)4/h9,11,17-18H,5-8H2,1-4H3/t9-,11+,13+,14+,15+/m1/s1
InChIKeyLZQPXRLCHCOCTF-PPTOVHHBSA-N
MW252.35 g/mol
LogP1.90
Rot. Bonds

About (3S,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one

(3S,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one (PubChem CID 139589728) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3S,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one.

Molecular Properties

Compound Name(3S,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one
PubChem CID139589728
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3S,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one
SMILESC[C@@H]1C(=O)C[C@]2(O)C[C@@]3(O)CC(C)(C)C[C@H]3[C@]12C
InChIInChI=1S/C15H24O3/c1-9-10(16)5-15(18)8-14(17)7-12(2,3)6-11(14)13(9,15)4/h9,11,17-18H,5-8H2,1-4H3/t9-,11+,13+,14+,15+/m1/s1
InChIKeyLZQPXRLCHCOCTF-PPTOVHHBSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one?
The IUPAC name of (3S,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one (CID 139589728) is (3S,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one.
What is the SMILES notation for (3S,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one?
The canonical SMILES for (3S,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one is C[C@@H]1C(=O)C[C@]2(O)C[C@@]3(O)CC(C)(C)C[C@H]3[C@]12C.
What is the InChIKey of (3S,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one?
The InChIKey is LZQPXRLCHCOCTF-PPTOVHHBSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-10(16)5-15(18)8-14(17)7-12(2,3)6-11(14)13(9,15)4/h9,11,17-18H,5-8H2,1-4H3/t9-,11+,13+,14+,15+/m1/s1.
What are the key properties of (3S,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one?
(3S,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one has a molecular weight of 252.35 g/mol, XLogP of 1.90, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one is sourced from PubChem (CID 139589728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).