[(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate

C21H30O4 — CID 101345065

IUPAC[(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
SMILESC=C1C[C@@H]2O[C@H](C(=O)CC[C@@H]1OC(C)=O)[C@H]1[C@@H]2C(C)=CC[C@@H]1C(C)C
InChIInChI=1S/C21H30O4/c1-11(2)15-7-6-12(3)19-18-10-13(4)17(24-14(5)22)9-8-16(23)21(25-18)20(15)19/h6,11,15,17-21H,4,7-10H2,1-3,5H3/t15-,17+,18+,19-,20-,21-/m1/s1
InChIKeyVCQKXYFOVXJRSF-UDBQEWARSA-N
MW346.47 g/mol
LogP3.85
Rot. Bonds2

About [(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate

[(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate (PubChem CID 101345065) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is [(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
PubChem CID101345065
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name[(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
SMILESC=C1C[C@@H]2O[C@H](C(=O)CC[C@@H]1OC(C)=O)[C@H]1[C@@H]2C(C)=CC[C@@H]1C(C)C
InChIInChI=1S/C21H30O4/c1-11(2)15-7-6-12(3)19-18-10-13(4)17(24-14(5)22)9-8-16(23)21(25-18)20(15)19/h6,11,15,17-21H,4,7-10H2,1-3,5H3/t15-,17+,18+,19-,20-,21-/m1/s1
InChIKeyVCQKXYFOVXJRSF-UDBQEWARSA-N
XLogP3.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-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

[(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 139118957
(9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate
CID 14061136
[(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 134762171
(9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) 2-hydroxybutanoate
CID 163045521
(1R,2R,6R,7R,8R,9R)-3-methyl-6-propan-2-yl-9-prop-2-enyl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one
CID 11659116
[(3aR,4R,5E,9S,11aS)-9-acetyloxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 44588011
(3,6,10-trimethylidene-2,5-dioxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-9-yl) acetate
CID 163083891
[(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate
CID 23252104
[(1R,2R,6R,7R,8R,9R,10S,12Z)-9-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate
CID 102259893
[(1R,4R,4aS,5R,8R,11Z,12aS)-5-acetyloxy-4-hydroxy-4,11-dimethyl-7-methylidene-1-propan-2-yl-1,2,3,4a,5,6,8,9,10,12a-decahydrobenzo[10]annulen-8-yl] acetate
CID 15119604
[6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate
CID 163148488
(4,10-dimethylidene-7-propan-2-ylcyclodec-5-en-1-yl) acetate
CID 72733755

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
The IUPAC name of [(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate (CID 101345065) is [(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate.
What is the SMILES notation for [(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
The canonical SMILES for [(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate is C=C1C[C@@H]2O[C@H](C(=O)CC[C@@H]1OC(C)=O)[C@H]1[C@@H]2C(C)=CC[C@@H]1C(C)C.
What is the InChIKey of [(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
The InChIKey is VCQKXYFOVXJRSF-UDBQEWARSA-N. The full InChI is InChI=1S/C21H30O4/c1-11(2)15-7-6-12(3)19-18-10-13(4)17(24-14(5)22)9-8-16(23)21(25-18)20(15)19/h6,11,15,17-21H,4,7-10H2,1-3,5H3/t15-,17+,18+,19-,20-,21-/m1/s1.
What are the key properties of [(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
[(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate has a molecular weight of 346.47 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate is sourced from PubChem (CID 101345065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).