(3aS,3bR,6S)-3b,6-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,6-dihydrocyclopenta[a]pentalen-2-one

C15H18O3 — CID 642919

IUPAC(3aS,3bR,6S)-3b,6-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,6-dihydrocyclopenta[a]pentalen-2-one
SMILESC=C1C(=O)C=C2C=C3[C@@H](O)C(C)(C)C[C@@]3(O)[C@]12C
InChIInChI=1S/C15H18O3/c1-8-11(16)6-9-5-10-12(17)13(2,3)7-15(10,18)14(8,9)4/h5-6,12,17-18H,1,7H2,2-4H3/t12-,14-,15+/m1/s1
InChIKeyINXSHIYPCYEVGP-YUELXQCFSA-N
MW246.31 g/mol
LogP1.52
Rot. Bonds

About (3aS,3bR,6S)-3b,6-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,6-dihydrocyclopenta[a]pentalen-2-one

(3aS,3bR,6S)-3b,6-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,6-dihydrocyclopenta[a]pentalen-2-one (PubChem CID 642919) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3aS,3bR,6S)-3b,6-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,6-dihydrocyclopenta[a]pentalen-2-one.

Molecular Properties

Compound Name(3aS,3bR,6S)-3b,6-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,6-dihydrocyclopenta[a]pentalen-2-one
PubChem CID642919
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3aS,3bR,6S)-3b,6-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,6-dihydrocyclopenta[a]pentalen-2-one
SMILESC=C1C(=O)C=C2C=C3[C@@H](O)C(C)(C)C[C@@]3(O)[C@]12C
InChIInChI=1S/C15H18O3/c1-8-11(16)6-9-5-10-12(17)13(2,3)7-15(10,18)14(8,9)4/h5-6,12,17-18H,1,7H2,2-4H3/t12-,14-,15+/m1/s1
InChIKeyINXSHIYPCYEVGP-YUELXQCFSA-N
XLogP1.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,6S)-3b,6-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,6-dihydrocyclopenta[a]pentalen-2-one?
The IUPAC name of (3aS,3bR,6S)-3b,6-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,6-dihydrocyclopenta[a]pentalen-2-one (CID 642919) is (3aS,3bR,6S)-3b,6-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,6-dihydrocyclopenta[a]pentalen-2-one.
What is the SMILES notation for (3aS,3bR,6S)-3b,6-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,6-dihydrocyclopenta[a]pentalen-2-one?
The canonical SMILES for (3aS,3bR,6S)-3b,6-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,6-dihydrocyclopenta[a]pentalen-2-one is C=C1C(=O)C=C2C=C3[C@@H](O)C(C)(C)C[C@@]3(O)[C@]12C.
What is the InChIKey of (3aS,3bR,6S)-3b,6-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,6-dihydrocyclopenta[a]pentalen-2-one?
The InChIKey is INXSHIYPCYEVGP-YUELXQCFSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-11(16)6-9-5-10-12(17)13(2,3)7-15(10,18)14(8,9)4/h5-6,12,17-18H,1,7H2,2-4H3/t12-,14-,15+/m1/s1.
What are the key properties of (3aS,3bR,6S)-3b,6-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,6-dihydrocyclopenta[a]pentalen-2-one?
(3aS,3bR,6S)-3b,6-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,6-dihydrocyclopenta[a]pentalen-2-one has a molecular weight of 246.31 g/mol, XLogP of 1.52, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,6S)-3b,6-dihydroxy-3a,5,5-trimethyl-3-methylidene-4,6-dihydrocyclopenta[a]pentalen-2-one is sourced from PubChem (CID 642919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).