(3R,3aR,3bR,6S)-3b,6-dihydroxy-3,3a,5,5-tetramethyl-4,6-dihydro-3H-cyclopenta[a]pentalen-2-one

C15H20O3 — CID 10514702

IUPAC(3R,3aR,3bR,6S)-3b,6-dihydroxy-3,3a,5,5-tetramethyl-4,6-dihydro-3H-cyclopenta[a]pentalen-2-one
SMILESC[C@H]1C(=O)C=C2C=C3[C@@H](O)C(C)(C)C[C@@]3(O)[C@@]21C
InChIInChI=1S/C15H20O3/c1-8-11(16)6-9-5-10-12(17)13(2,3)7-15(10,18)14(8,9)4/h5-6,8,12,17-18H,7H2,1-4H3/t8-,12+,14+,15-/m0/s1
InChIKeyXZUGRIKTANFBQL-MKSSDUHQSA-N
MW248.32 g/mol
LogP1.60
Rot. Bonds

About (3R,3aR,3bR,6S)-3b,6-dihydroxy-3,3a,5,5-tetramethyl-4,6-dihydro-3H-cyclopenta[a]pentalen-2-one

(3R,3aR,3bR,6S)-3b,6-dihydroxy-3,3a,5,5-tetramethyl-4,6-dihydro-3H-cyclopenta[a]pentalen-2-one (PubChem CID 10514702) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3R,3aR,3bR,6S)-3b,6-dihydroxy-3,3a,5,5-tetramethyl-4,6-dihydro-3H-cyclopenta[a]pentalen-2-one.

Molecular Properties

Compound Name(3R,3aR,3bR,6S)-3b,6-dihydroxy-3,3a,5,5-tetramethyl-4,6-dihydro-3H-cyclopenta[a]pentalen-2-one
PubChem CID10514702
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3R,3aR,3bR,6S)-3b,6-dihydroxy-3,3a,5,5-tetramethyl-4,6-dihydro-3H-cyclopenta[a]pentalen-2-one
SMILESC[C@H]1C(=O)C=C2C=C3[C@@H](O)C(C)(C)C[C@@]3(O)[C@@]21C
InChIInChI=1S/C15H20O3/c1-8-11(16)6-9-5-10-12(17)13(2,3)7-15(10,18)14(8,9)4/h5-6,8,12,17-18H,7H2,1-4H3/t8-,12+,14+,15-/m0/s1
InChIKeyXZUGRIKTANFBQL-MKSSDUHQSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,3bR,6S)-3b,6-dihydroxy-3,3a,5,5-tetramethyl-4,6-dihydro-3H-cyclopenta[a]pentalen-2-one?
The IUPAC name of (3R,3aR,3bR,6S)-3b,6-dihydroxy-3,3a,5,5-tetramethyl-4,6-dihydro-3H-cyclopenta[a]pentalen-2-one (CID 10514702) is (3R,3aR,3bR,6S)-3b,6-dihydroxy-3,3a,5,5-tetramethyl-4,6-dihydro-3H-cyclopenta[a]pentalen-2-one.
What is the SMILES notation for (3R,3aR,3bR,6S)-3b,6-dihydroxy-3,3a,5,5-tetramethyl-4,6-dihydro-3H-cyclopenta[a]pentalen-2-one?
The canonical SMILES for (3R,3aR,3bR,6S)-3b,6-dihydroxy-3,3a,5,5-tetramethyl-4,6-dihydro-3H-cyclopenta[a]pentalen-2-one is C[C@H]1C(=O)C=C2C=C3[C@@H](O)C(C)(C)C[C@@]3(O)[C@@]21C.
What is the InChIKey of (3R,3aR,3bR,6S)-3b,6-dihydroxy-3,3a,5,5-tetramethyl-4,6-dihydro-3H-cyclopenta[a]pentalen-2-one?
The InChIKey is XZUGRIKTANFBQL-MKSSDUHQSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-11(16)6-9-5-10-12(17)13(2,3)7-15(10,18)14(8,9)4/h5-6,8,12,17-18H,7H2,1-4H3/t8-,12+,14+,15-/m0/s1.
What are the key properties of (3R,3aR,3bR,6S)-3b,6-dihydroxy-3,3a,5,5-tetramethyl-4,6-dihydro-3H-cyclopenta[a]pentalen-2-one?
(3R,3aR,3bR,6S)-3b,6-dihydroxy-3,3a,5,5-tetramethyl-4,6-dihydro-3H-cyclopenta[a]pentalen-2-one has a molecular weight of 248.32 g/mol, XLogP of 1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,3bR,6S)-3b,6-dihydroxy-3,3a,5,5-tetramethyl-4,6-dihydro-3H-cyclopenta[a]pentalen-2-one is sourced from PubChem (CID 10514702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).