(1S,2S,6R,7R)-5-(1-hydroxybutyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C14H18O2 — CID 100990300

IUPAC(1S,2S,6R,7R)-5-(1-hydroxybutyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCCCC(O)C1=CC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C14H18O2/c1-2-3-11(15)10-7-12(16)14-9-5-4-8(6-9)13(10)14/h4-5,7-9,11,13-15H,2-3,6H2,1H3/t8-,9+,11?,13-,14+/m0/s1
InChIKeyZDWNTLPUUFRPRO-NERBUGQESA-N
MW218.30 g/mol
LogP2.09
Rot. Bonds3

About (1S,2S,6R,7R)-5-(1-hydroxybutyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1S,2S,6R,7R)-5-(1-hydroxybutyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 100990300) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (1S,2S,6R,7R)-5-(1-hydroxybutyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1S,2S,6R,7R)-5-(1-hydroxybutyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID100990300
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(1S,2S,6R,7R)-5-(1-hydroxybutyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCCCC(O)C1=CC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C14H18O2/c1-2-3-11(15)10-7-12(16)14-9-5-4-8(6-9)13(10)14/h4-5,7-9,11,13-15H,2-3,6H2,1H3/t8-,9+,11?,13-,14+/m0/s1
InChIKeyZDWNTLPUUFRPRO-NERBUGQESA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7R)-5-(1-hydroxybutyl)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

15-Hydroxysolavetivone
CID 25200393
Oxysolavetivone
CID 74427721
(2R,3S,4S)-3-(hydroxymethyl)-4-[(E)-5-hydroxy-5-methyl-1-methylene-hex-3-enyl]-2-methyl-cyclopentanone
CID 5279293
(3aR,5S,9E,12aS)-5-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-one
CID 46833126
Calamusin E
CID 60156054
(1S,4R,5R,10R)-10-hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-ene-3,7-dione
CID 60156148
(3S,10Z)-9-hydroxy-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),5,10-triene-4,13-dione
CID 155526757
(6R)-16,17,21,21-O-Tetrahydroophiobolin G
CID 156581001
Hirsutenol A
CID 636776
Cucumin D
CID 10490644
(3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one
CID 11425225
Chondrosterin C
CID 139586332

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-5-(1-hydroxybutyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1S,2S,6R,7R)-5-(1-hydroxybutyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 100990300) is (1S,2S,6R,7R)-5-(1-hydroxybutyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1S,2S,6R,7R)-5-(1-hydroxybutyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1S,2S,6R,7R)-5-(1-hydroxybutyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is CCCC(O)C1=CC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2S,6R,7R)-5-(1-hydroxybutyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is ZDWNTLPUUFRPRO-NERBUGQESA-N. The full InChI is InChI=1S/C14H18O2/c1-2-3-11(15)10-7-12(16)14-9-5-4-8(6-9)13(10)14/h4-5,7-9,11,13-15H,2-3,6H2,1H3/t8-,9+,11?,13-,14+/m0/s1.
What are the key properties of (1S,2S,6R,7R)-5-(1-hydroxybutyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1S,2S,6R,7R)-5-(1-hydroxybutyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 218.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-5-(1-hydroxybutyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 100990300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).