(3aR,3bR,4R,6aR,7aS)-2,4,7a-trihydroxy-3,3a,5,5-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one

C15H22O4 — CID 11666160

IUPAC(3aR,3bR,4R,6aR,7aS)-2,4,7a-trihydroxy-3,3a,5,5-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one
SMILESCC1=C(O)C(=O)[C@]2(O)C[C@H]3CC(C)(C)[C@H](O)[C@H]3[C@]12C
InChIInChI=1S/C15H22O4/c1-7-10(16)12(18)15(19)6-8-5-13(2,3)11(17)9(8)14(7,15)4/h8-9,11,16-17,19H,5-6H2,1-4H3/t8-,9+,11-,14+,15-/m1/s1
InChIKeyBDEAXAAAVNORJQ-PZYGVSLXSA-N
MW266.34 g/mol
LogP1.57
Rot. Bonds

About (3aR,3bR,4R,6aR,7aS)-2,4,7a-trihydroxy-3,3a,5,5-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one

(3aR,3bR,4R,6aR,7aS)-2,4,7a-trihydroxy-3,3a,5,5-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one (PubChem CID 11666160) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3aR,3bR,4R,6aR,7aS)-2,4,7a-trihydroxy-3,3a,5,5-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one.

Molecular Properties

Compound Name(3aR,3bR,4R,6aR,7aS)-2,4,7a-trihydroxy-3,3a,5,5-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one
PubChem CID11666160
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3aR,3bR,4R,6aR,7aS)-2,4,7a-trihydroxy-3,3a,5,5-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one
SMILESCC1=C(O)C(=O)[C@]2(O)C[C@H]3CC(C)(C)[C@H](O)[C@H]3[C@]12C
InChIInChI=1S/C15H22O4/c1-7-10(16)12(18)15(19)6-8-5-13(2,3)11(17)9(8)14(7,15)4/h8-9,11,16-17,19H,5-6H2,1-4H3/t8-,9+,11-,14+,15-/m1/s1
InChIKeyBDEAXAAAVNORJQ-PZYGVSLXSA-N
XLogP1.57
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aR,3bR,4R,6aR,7aS)-2,4,7a-trihydroxy-3,3a,5,5-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,3bR,4R,6aR,7aS)-2,4,7a-trihydroxy-3,3a,5,5-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one?
The IUPAC name of (3aR,3bR,4R,6aR,7aS)-2,4,7a-trihydroxy-3,3a,5,5-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one (CID 11666160) is (3aR,3bR,4R,6aR,7aS)-2,4,7a-trihydroxy-3,3a,5,5-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one.
What is the SMILES notation for (3aR,3bR,4R,6aR,7aS)-2,4,7a-trihydroxy-3,3a,5,5-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one?
The canonical SMILES for (3aR,3bR,4R,6aR,7aS)-2,4,7a-trihydroxy-3,3a,5,5-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one is CC1=C(O)C(=O)[C@]2(O)C[C@H]3CC(C)(C)[C@H](O)[C@H]3[C@]12C.
What is the InChIKey of (3aR,3bR,4R,6aR,7aS)-2,4,7a-trihydroxy-3,3a,5,5-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one?
The InChIKey is BDEAXAAAVNORJQ-PZYGVSLXSA-N. The full InChI is InChI=1S/C15H22O4/c1-7-10(16)12(18)15(19)6-8-5-13(2,3)11(17)9(8)14(7,15)4/h8-9,11,16-17,19H,5-6H2,1-4H3/t8-,9+,11-,14+,15-/m1/s1.
What are the key properties of (3aR,3bR,4R,6aR,7aS)-2,4,7a-trihydroxy-3,3a,5,5-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one?
(3aR,3bR,4R,6aR,7aS)-2,4,7a-trihydroxy-3,3a,5,5-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one has a molecular weight of 266.34 g/mol, XLogP of 1.57, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bR,4R,6aR,7aS)-2,4,7a-trihydroxy-3,3a,5,5-tetramethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-1-one is sourced from PubChem (CID 11666160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).