(1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C13H16O2 — CID 134899924

IUPAC(1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(CCCO)=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H16O2/c14-5-1-2-10-7-11-8-3-4-9(6-8)12(11)13(10)15/h3-4,7-9,11-12,14H,1-2,5-6H2/t8-,9+,11-,12+/m1/s1
InChIKeyXSSNRWQEAFDHCH-DMWPJOQESA-N
MW204.27 g/mol
LogP1.71
Rot. Bonds3

About (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 134899924) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID134899924
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(CCCO)=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H16O2/c14-5-1-2-10-7-11-8-3-4-9(6-8)12(11)13(10)15/h3-4,7-9,11-12,14H,1-2,5-6H2/t8-,9+,11-,12+/m1/s1
InChIKeyXSSNRWQEAFDHCH-DMWPJOQESA-N
XLogP1.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-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

Rhodocorane K
CID 156017766
Isolitseane B
CID 5279292
(1S,2R,4S,5S)-2-hydroxy-4,8-dimethyl-1-(propan-2-yl)spiro[4.5]dec-8-en-7-one
CID 10633587
(1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one
CID 102528497
(1R,4S,5R)-4-(3-hydroxyprop-1-en-2-yl)-1,8-dimethylspiro[4.5]dec-8-en-10-one
CID 16127689
Flammulinol A
CID 101569461
Phomalairdenone D
CID 139585417
(2S,3R,4S)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one
CID 163091198
(2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-(5-methyl-1-methylene-hex-4-enyl)cyclopentanone
CID 5279291
2-Hydroxyacorenone
CID 85213626
4-(3-Hydroxypropyl)tricyclo[5.2.1.02,6]dec-4-en-3-one
CID 73228783
6a-(1-Hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one
CID 134855335

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 134899924) is (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is O=C1C(CCCO)=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is XSSNRWQEAFDHCH-DMWPJOQESA-N. The full InChI is InChI=1S/C13H16O2/c14-5-1-2-10-7-11-8-3-4-9(6-8)12(11)13(10)15/h3-4,7-9,11-12,14H,1-2,5-6H2/t8-,9+,11-,12+/m1/s1.
What are the key properties of (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 204.27 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 134899924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).