(1R,3aS,9bR)-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-5-one

C18H26O2 — CID 134944098

IUPAC(1R,3aS,9bR)-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-5-one
SMILESCC1=CC(O)=C2C(=O)C[C@]3(C)CC[C@H](C(C)C)[C@@H]3C2C1
InChIInChI=1S/C18H26O2/c1-10(2)12-5-6-18(4)9-15(20)16-13(17(12)18)7-11(3)8-14(16)19/h8,10,12-13,17,19H,5-7,9H2,1-4H3/t12-,13?,17-,18+/m1/s1
InChIKeyLDUCKQLDWUCDSI-YAIFJKPRSA-N
MW274.40 g/mol
LogP4.43
Rot. Bonds1

About (1R,3aS,9bR)-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-5-one

(1R,3aS,9bR)-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-5-one (PubChem CID 134944098) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (1R,3aS,9bR)-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-5-one.

Molecular Properties

Compound Name(1R,3aS,9bR)-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-5-one
PubChem CID134944098
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(1R,3aS,9bR)-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-5-one
SMILESCC1=CC(O)=C2C(=O)C[C@]3(C)CC[C@H](C(C)C)[C@@H]3C2C1
InChIInChI=1S/C18H26O2/c1-10(2)12-5-6-18(4)9-15(20)16-13(17(12)18)7-11(3)8-14(16)19/h8,10,12-13,17,19H,5-7,9H2,1-4H3/t12-,13?,17-,18+/m1/s1
InChIKeyLDUCKQLDWUCDSI-YAIFJKPRSA-N
XLogP4.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,3aS,9bR)-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-5-one with MolForge

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Related Compounds

(1R,4R,8S,11S,12R)-4-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3(7)-en-6-one
CID 52951744
8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 73190634
(1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one
CID 135022027
3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one
CID 162977968
(3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one
CID 162977969
(1R,2S,3R,6R,9S,11R,12S,14S)-6,9,12-trimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecan-11-ol
CID 162917025
(1R,2S,4R,7S,10R,11S,12S,13S,15S)-4,7,15-trimethyl-18-methylidene-10-propan-2-ylpentacyclo[13.2.1.02,13.04,12.07,11]octadecane
CID 170835673
(4E,8S,9S,11R,14S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yltricyclo[7.5.0.010,14]tetradec-4-en-2-one
CID 10267055
3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione
CID 72751066
4-(5,5-dimethyl-2-propan-2-ylcyclohexyl)phenol
CID 142848470
(1S,2R,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol
CID 101006297
8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 72815139

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,9bR)-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-5-one?
The IUPAC name of (1R,3aS,9bR)-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-5-one (CID 134944098) is (1R,3aS,9bR)-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-5-one.
What is the SMILES notation for (1R,3aS,9bR)-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-5-one?
The canonical SMILES for (1R,3aS,9bR)-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-5-one is CC1=CC(O)=C2C(=O)C[C@]3(C)CC[C@H](C(C)C)[C@@H]3C2C1.
What is the InChIKey of (1R,3aS,9bR)-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-5-one?
The InChIKey is LDUCKQLDWUCDSI-YAIFJKPRSA-N. The full InChI is InChI=1S/C18H26O2/c1-10(2)12-5-6-18(4)9-15(20)16-13(17(12)18)7-11(3)8-14(16)19/h8,10,12-13,17,19H,5-7,9H2,1-4H3/t12-,13?,17-,18+/m1/s1.
What are the key properties of (1R,3aS,9bR)-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-5-one?
(1R,3aS,9bR)-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-5-one has a molecular weight of 274.40 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,9bR)-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-5-one is sourced from PubChem (CID 134944098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).