(3aS,5S,6R,9bR)-5-hydroxy-3a,6-dimethyl-1,2,4,5,6,7,8,9b-octahydrocyclopenta[a]naphthalene-3,9-dione

C15H20O3 — CID 100926894

IUPAC(3aS,5S,6R,9bR)-5-hydroxy-3a,6-dimethyl-1,2,4,5,6,7,8,9b-octahydrocyclopenta[a]naphthalene-3,9-dione
SMILESC[C@@H]1CCC(=O)C2=C1[C@@H](O)C[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C15H20O3/c1-8-3-5-10(16)14-9-4-6-12(18)15(9,2)7-11(17)13(8)14/h8-9,11,17H,3-7H2,1-2H3/t8-,9+,11+,15+/m1/s1
InChIKeyCVCVEQPKTROWCX-TUMZMVEJSA-N
MW248.32 g/mol
LogP2.03
Rot. Bonds

About (3aS,5S,6R,9bR)-5-hydroxy-3a,6-dimethyl-1,2,4,5,6,7,8,9b-octahydrocyclopenta[a]naphthalene-3,9-dione

(3aS,5S,6R,9bR)-5-hydroxy-3a,6-dimethyl-1,2,4,5,6,7,8,9b-octahydrocyclopenta[a]naphthalene-3,9-dione (PubChem CID 100926894) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aS,5S,6R,9bR)-5-hydroxy-3a,6-dimethyl-1,2,4,5,6,7,8,9b-octahydrocyclopenta[a]naphthalene-3,9-dione.

Molecular Properties

Compound Name(3aS,5S,6R,9bR)-5-hydroxy-3a,6-dimethyl-1,2,4,5,6,7,8,9b-octahydrocyclopenta[a]naphthalene-3,9-dione
PubChem CID100926894
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aS,5S,6R,9bR)-5-hydroxy-3a,6-dimethyl-1,2,4,5,6,7,8,9b-octahydrocyclopenta[a]naphthalene-3,9-dione
SMILESC[C@@H]1CCC(=O)C2=C1[C@@H](O)C[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C15H20O3/c1-8-3-5-10(16)14-9-4-6-12(18)15(9,2)7-11(17)13(8)14/h8-9,11,17H,3-7H2,1-2H3/t8-,9+,11+,15+/m1/s1
InChIKeyCVCVEQPKTROWCX-TUMZMVEJSA-N
XLogP2.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,5S,6R,9bR)-5-hydroxy-3a,6-dimethyl-1,2,4,5,6,7,8,9b-octahydrocyclopenta[a]naphthalene-3,9-dione with MolForge

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Related Compounds

5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione
CID 163064241
(3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione
CID 132548013
(3S,11R,13S,14S)-3,11-dihydroxy-13-methyl-2,3,4,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one
CID 92835953
(3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione
CID 130992542
1-chloro-2,2,7-trimethyl-3,5,6,7-tetrahydro-1H-inden-4-one
CID 14165009
(2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one
CID 143295231
2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 4998366
2,2,3-trimethylcyclopentan-1-ol;2,2,3-trimethylcyclopentan-1-one
CID 157414716
(3aS,3bR,9aR,9bS,11aS)-8-hydroxy-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinoline-1,7-dione
CID 54522758
5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 130029475
(3S)-3-methyl-2-methylidenecyclopentan-1-one
CID 11789153
cis-(2R,6S)-4-hydroxy-2,4,6-trimethylcyclohexan-1-one
CID 91620799

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6R,9bR)-5-hydroxy-3a,6-dimethyl-1,2,4,5,6,7,8,9b-octahydrocyclopenta[a]naphthalene-3,9-dione?
The IUPAC name of (3aS,5S,6R,9bR)-5-hydroxy-3a,6-dimethyl-1,2,4,5,6,7,8,9b-octahydrocyclopenta[a]naphthalene-3,9-dione (CID 100926894) is (3aS,5S,6R,9bR)-5-hydroxy-3a,6-dimethyl-1,2,4,5,6,7,8,9b-octahydrocyclopenta[a]naphthalene-3,9-dione.
What is the SMILES notation for (3aS,5S,6R,9bR)-5-hydroxy-3a,6-dimethyl-1,2,4,5,6,7,8,9b-octahydrocyclopenta[a]naphthalene-3,9-dione?
The canonical SMILES for (3aS,5S,6R,9bR)-5-hydroxy-3a,6-dimethyl-1,2,4,5,6,7,8,9b-octahydrocyclopenta[a]naphthalene-3,9-dione is C[C@@H]1CCC(=O)C2=C1[C@@H](O)C[C@]1(C)C(=O)CC[C@@H]21.
What is the InChIKey of (3aS,5S,6R,9bR)-5-hydroxy-3a,6-dimethyl-1,2,4,5,6,7,8,9b-octahydrocyclopenta[a]naphthalene-3,9-dione?
The InChIKey is CVCVEQPKTROWCX-TUMZMVEJSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-3-5-10(16)14-9-4-6-12(18)15(9,2)7-11(17)13(8)14/h8-9,11,17H,3-7H2,1-2H3/t8-,9+,11+,15+/m1/s1.
What are the key properties of (3aS,5S,6R,9bR)-5-hydroxy-3a,6-dimethyl-1,2,4,5,6,7,8,9b-octahydrocyclopenta[a]naphthalene-3,9-dione?
(3aS,5S,6R,9bR)-5-hydroxy-3a,6-dimethyl-1,2,4,5,6,7,8,9b-octahydrocyclopenta[a]naphthalene-3,9-dione has a molecular weight of 248.32 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6R,9bR)-5-hydroxy-3a,6-dimethyl-1,2,4,5,6,7,8,9b-octahydrocyclopenta[a]naphthalene-3,9-dione is sourced from PubChem (CID 100926894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).