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

C15H22O3 — CID 170990122

IUPAC(3aS,3bR,4R,6aS,7aR)-2,4-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-1-one
SMILESCC1=C(O)C(=O)[C@@H]2C[C@H]3CC(C)(C)[C@H](O)[C@H]3[C@]12C
InChIInChI=1S/C15H22O3/c1-7-11(16)12(17)9-5-8-6-14(2,3)13(18)10(8)15(7,9)4/h8-10,13,16,18H,5-6H2,1-4H3/t8-,9-,10-,13+,15+/m0/s1
InChIKeyIUAFWQDUTOONBT-YXRHHCIQSA-N
MW250.34 g/mol
LogP2.45
Rot. Bonds

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

(3aS,3bR,4R,6aS,7aR)-2,4-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-1-one (PubChem CID 170990122) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3aS,3bR,4R,6aS,7aR)-2,4-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-1-one.

Molecular Properties

Compound Name(3aS,3bR,4R,6aS,7aR)-2,4-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-1-one
PubChem CID170990122
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3aS,3bR,4R,6aS,7aR)-2,4-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-1-one
SMILESCC1=C(O)C(=O)[C@@H]2C[C@H]3CC(C)(C)[C@H](O)[C@H]3[C@]12C
InChIInChI=1S/C15H22O3/c1-7-11(16)12(17)9-5-8-6-14(2,3)13(18)10(8)15(7,9)4/h8-10,13,16,18H,5-6H2,1-4H3/t8-,9-,10-,13+,15+/m0/s1
InChIKeyIUAFWQDUTOONBT-YXRHHCIQSA-N
XLogP2.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,4R,6aS,7aR)-2,4-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-1-one?
The IUPAC name of (3aS,3bR,4R,6aS,7aR)-2,4-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-1-one (CID 170990122) is (3aS,3bR,4R,6aS,7aR)-2,4-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-1-one.
What is the SMILES notation for (3aS,3bR,4R,6aS,7aR)-2,4-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-1-one?
The canonical SMILES for (3aS,3bR,4R,6aS,7aR)-2,4-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-1-one is CC1=C(O)C(=O)[C@@H]2C[C@H]3CC(C)(C)[C@H](O)[C@H]3[C@]12C.
What is the InChIKey of (3aS,3bR,4R,6aS,7aR)-2,4-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-1-one?
The InChIKey is IUAFWQDUTOONBT-YXRHHCIQSA-N. The full InChI is InChI=1S/C15H22O3/c1-7-11(16)12(17)9-5-8-6-14(2,3)13(18)10(8)15(7,9)4/h8-10,13,16,18H,5-6H2,1-4H3/t8-,9-,10-,13+,15+/m0/s1.
What are the key properties of (3aS,3bR,4R,6aS,7aR)-2,4-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-1-one?
(3aS,3bR,4R,6aS,7aR)-2,4-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.45, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,4R,6aS,7aR)-2,4-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-1-one is sourced from PubChem (CID 170990122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).