[5-[(1R,4S,6R,10S,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopentan-2-yl] acetate

C22H34O4 — CID 101412143

IUPAC[5-[(1R,4S,6R,10S,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopentan-2-yl] acetate
SMILESC=C1CC[C@H]2O[C@@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C(=O)CCC(C)(C)OC(C)=O
InChIInChI=1S/C22H34O4/c1-14-7-8-19-22(6,26-19)12-9-17-16(14)13-21(17,5)18(24)10-11-20(3,4)25-15(2)23/h16-17,19H,1,7-13H2,2-6H3/t16-,17-,19-,21+,22+/m1/s1
InChIKeyDDLAWTMZVGTWMK-NDUFAUORSA-N
MW362.51 g/mol
LogP4.61
Rot. Bonds5

About [5-[(1R,4S,6R,10S,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopentan-2-yl] acetate

[5-[(1R,4S,6R,10S,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopentan-2-yl] acetate (PubChem CID 101412143) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [5-[(1R,4S,6R,10S,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopentan-2-yl] acetate.

Molecular Properties

Compound Name[5-[(1R,4S,6R,10S,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopentan-2-yl] acetate
PubChem CID101412143
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[5-[(1R,4S,6R,10S,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopentan-2-yl] acetate
SMILESC=C1CC[C@H]2O[C@@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C(=O)CCC(C)(C)OC(C)=O
InChIInChI=1S/C22H34O4/c1-14-7-8-19-22(6,26-19)12-9-17-16(14)13-21(17,5)18(24)10-11-20(3,4)25-15(2)23/h16-17,19H,1,7-13H2,2-6H3/t16-,17-,19-,21+,22+/m1/s1
InChIKeyDDLAWTMZVGTWMK-NDUFAUORSA-N
XLogP4.61
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-[(1R,4S,6R,10S,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopentan-2-yl] 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

[5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methyl-5-oxopentan-2-yl] acetate
CID 74430029
1-[(1R,4R,6R,10S,12R)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-4-methylpent-3-en-1-one
CID 162931128
[5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate
CID 25209929
(1S,10R)-4,13,13-trimethyl-9-methylidene-5,11-dioxatricyclo[8.3.0.04,6]tridecan-12-one
CID 129316957
5-(2,5-dimethyl-10-methylidene-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl)-2-methylpent-3-en-2-ol
CID 73319127
12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one
CID 14543516
[(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-en-4-yl]methyl acetate
CID 71466878
methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate
CID 163193644
[(1S,4S,6S,10R,11S)-14-(1-acetyloxy-4-methylpent-3-enyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
CID 10070657
[(5S)-5-acetyloxy-2-(acetyloxymethyl)-5-[(1S,4S,6R,10R,11R)-11-acetyloxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-14-yl]pent-2-enyl] acetate
CID 163109164
(1S,4S,10R,14S)-4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
CID 163022424
1-[(1aR,2aR,5S,5aS,7aS)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-5-yl]ethanone
CID 10998619

Frequently Asked Questions

What is the IUPAC name of [5-[(1R,4S,6R,10S,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopentan-2-yl] acetate?
The IUPAC name of [5-[(1R,4S,6R,10S,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopentan-2-yl] acetate (CID 101412143) is [5-[(1R,4S,6R,10S,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopentan-2-yl] acetate.
What is the SMILES notation for [5-[(1R,4S,6R,10S,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopentan-2-yl] acetate?
The canonical SMILES for [5-[(1R,4S,6R,10S,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopentan-2-yl] acetate is C=C1CC[C@H]2O[C@@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C(=O)CCC(C)(C)OC(C)=O.
What is the InChIKey of [5-[(1R,4S,6R,10S,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopentan-2-yl] acetate?
The InChIKey is DDLAWTMZVGTWMK-NDUFAUORSA-N. The full InChI is InChI=1S/C22H34O4/c1-14-7-8-19-22(6,26-19)12-9-17-16(14)13-21(17,5)18(24)10-11-20(3,4)25-15(2)23/h16-17,19H,1,7-13H2,2-6H3/t16-,17-,19-,21+,22+/m1/s1.
What are the key properties of [5-[(1R,4S,6R,10S,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopentan-2-yl] acetate?
[5-[(1R,4S,6R,10S,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopentan-2-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1R,4S,6R,10S,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methyl-5-oxopentan-2-yl] acetate is sourced from PubChem (CID 101412143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).