(1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one

C13H18O2 — CID 177495831

IUPAC(1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one
SMILESCC1=CC[C@]2(O)C(=O)[C@H]3CC[C@@]2(C)[C@H]1C3
InChIInChI=1S/C13H18O2/c1-8-3-6-13(15)11(14)9-4-5-12(13,2)10(8)7-9/h3,9-10,15H,4-7H2,1-2H3/t9-,10-,12-,13-/m0/s1
InChIKeyOMZAUPMTGYUJMF-UKJIMTQDSA-N
MW206.28 g/mol
LogP2.07
Rot. Bonds

About (1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one

(1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one (PubChem CID 177495831) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one.

Molecular Properties

Compound Name(1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one
PubChem CID177495831
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one
SMILESCC1=CC[C@]2(O)C(=O)[C@H]3CC[C@@]2(C)[C@H]1C3
InChIInChI=1S/C13H18O2/c1-8-3-6-13(15)11(14)9-4-5-12(13,2)10(8)7-9/h3,9-10,15H,4-7H2,1-2H3/t9-,10-,12-,13-/m0/s1
InChIKeyOMZAUPMTGYUJMF-UKJIMTQDSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3R,6R,8R)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undecan-2-one
CID 134857045
(1S,3S,7S,8S)-2,2,6,8-tetramethyl-10-propan-2-ylidenetricyclo[5.3.1.03,8]undec-5-en-3-ol
CID 11322934
(3S,3aR,8aR)-3,5,5,8-tetramethyl-1,2,3,4,6,8a-hexahydroazulen-3a-ol
CID 11052868
3,3-dihydroxybicyclo[2.2.1]heptan-2-one
CID 130030712
(3aS,6S,6aS,9aR,9bS)-6a-chloro-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 14466138
1,4,7-trimethylbicyclo[3.2.1]oct-6-en-8-one
CID 121221889
9b-hydroxy-7,9a-dimethyl-6-methylidene-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one
CID 14707743
8-bromo-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 163114558
8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one
CID 14191400
(2S,4R,5R)-2,4,5-trihydroxy-2-methyloxan-3-one
CID 102312082
(3aR)-4-ethynyl-11b-hydroxy-3a,6-dimethyl-1,2,3,4,5,9,10,10a,11,11a-decahydrocyclopenta[a]anthracen-8-one
CID 18635360
(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 98049650

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one?
The IUPAC name of (1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one (CID 177495831) is (1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one.
What is the SMILES notation for (1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one?
The canonical SMILES for (1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one is CC1=CC[C@]2(O)C(=O)[C@H]3CC[C@@]2(C)[C@H]1C3.
What is the InChIKey of (1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one?
The InChIKey is OMZAUPMTGYUJMF-UKJIMTQDSA-N. The full InChI is InChI=1S/C13H18O2/c1-8-3-6-13(15)11(14)9-4-5-12(13,2)10(8)7-9/h3,9-10,15H,4-7H2,1-2H3/t9-,10-,12-,13-/m0/s1.
What are the key properties of (1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one?
(1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one has a molecular weight of 206.28 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,8S)-3-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one is sourced from PubChem (CID 177495831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).