2-(3,4,8-trihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate

C17H28O5 — CID 163023246

IUPAC2-(3,4,8-trihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate
SMILESC=C(COC(C)=O)C1CCC(C)(O)C2CCC(C)(O)C2C1O
InChIInChI=1S/C17H28O5/c1-10(9-22-11(2)18)12-5-7-16(3,20)13-6-8-17(4,21)14(13)15(12)19/h12-15,19-21H,1,5-9H2,2-4H3
InChIKeyMBBVSKBTNJDURZ-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.40
Rot. Bonds3

About 2-(3,4,8-trihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate

2-(3,4,8-trihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate (PubChem CID 163023246) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-(3,4,8-trihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate.

Molecular Properties

Compound Name2-(3,4,8-trihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate
PubChem CID163023246
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name2-(3,4,8-trihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate
SMILESC=C(COC(C)=O)C1CCC(C)(O)C2CCC(C)(O)C2C1O
InChIInChI=1S/C17H28O5/c1-10(9-22-11(2)18)12-5-7-16(3,20)13-6-8-17(4,21)14(13)15(12)19/h12-15,19-21H,1,5-9H2,2-4H3
InChIKeyMBBVSKBTNJDURZ-UHFFFAOYSA-N
XLogP1.40
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3,4,8-trihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate 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

2-[(1S,3R,4R,5R)-3-bromo-4,5-dihydroxy-4-methylcyclohexyl]prop-2-enyl acetate
CID 135037015
(1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol
CID 146157343
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate
CID 118700299
(1aS,4S,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 40630704
(1aR,4R,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 42433551
[(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate
CID 10911709
(1S,1aR,4R,4aS,7R,7aS,7bR)-1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 10494901
1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 85159507
[(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 7054470
(1,3-dihydroxy-2,2-dimethylcyclopentyl)methyl acetate
CID 156768140
[2-[(5R,8S,9R,10R,13R,14S,17R)-17-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11890305
[2-[(8S,9S,10R,11S,13S,14S,17R)-6,7-dibromo-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70564544

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,8-trihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate?
The IUPAC name of 2-(3,4,8-trihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate (CID 163023246) is 2-(3,4,8-trihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate.
What is the SMILES notation for 2-(3,4,8-trihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate?
The canonical SMILES for 2-(3,4,8-trihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate is C=C(COC(C)=O)C1CCC(C)(O)C2CCC(C)(O)C2C1O.
What is the InChIKey of 2-(3,4,8-trihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate?
The InChIKey is MBBVSKBTNJDURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-10(9-22-11(2)18)12-5-7-16(3,20)13-6-8-17(4,21)14(13)15(12)19/h12-15,19-21H,1,5-9H2,2-4H3.
What are the key properties of 2-(3,4,8-trihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate?
2-(3,4,8-trihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate has a molecular weight of 312.41 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,8-trihydroxy-3,8-dimethyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate is sourced from PubChem (CID 163023246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).