[(3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-6,12,12,15-tetramethyl-9-oxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadec-1(16)-en-5-yl] acetate

C23H34O6 — CID 46201496

IUPAC[(3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-6,12,12,15-tetramethyl-9-oxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadec-1(16)-en-5-yl] acetate
SMILESC=C[C@H]1OC(=O)C[C@@H]2O[C@H](CC3=C[C@H](C)C[C@@H](O3)C1(C)C)C[C@H](OC(C)=O)[C@H]2C
InChIInChI=1S/C23H34O6/c1-7-20-23(5,6)21-9-13(2)8-16(28-21)10-17-11-18(26-15(4)24)14(3)19(27-17)12-22(25)29-20/h7-8,13-14,17-21H,1,9-12H2,2-6H3/t13-,14+,17+,18-,19-,20+,21+/m0/s1
InChIKeyZAUHFTXJOVOLFE-FILRWYTGSA-N
MW406.52 g/mol
LogP3.94
Rot. Bonds2

About [(3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-6,12,12,15-tetramethyl-9-oxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadec-1(16)-en-5-yl] acetate

[(3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-6,12,12,15-tetramethyl-9-oxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadec-1(16)-en-5-yl] acetate (PubChem CID 46201496) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is [(3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-6,12,12,15-tetramethyl-9-oxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadec-1(16)-en-5-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-6,12,12,15-tetramethyl-9-oxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadec-1(16)-en-5-yl] acetate
PubChem CID46201496
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name[(3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-6,12,12,15-tetramethyl-9-oxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadec-1(16)-en-5-yl] acetate
SMILESC=C[C@H]1OC(=O)C[C@@H]2O[C@H](CC3=C[C@H](C)C[C@@H](O3)C1(C)C)C[C@H](OC(C)=O)[C@H]2C
InChIInChI=1S/C23H34O6/c1-7-20-23(5,6)21-9-13(2)8-16(28-21)10-17-11-18(26-15(4)24)14(3)19(27-17)12-22(25)29-20/h7-8,13-14,17-21H,1,9-12H2,2-6H3/t13-,14+,17+,18-,19-,20+,21+/m0/s1
InChIKeyZAUHFTXJOVOLFE-FILRWYTGSA-N
XLogP3.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-6,12,12,15-tetramethyl-9-oxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadec-1(16)-en-5-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

[(2S,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(4E,6E,9Z)-3-acetyloxy-8-(acetyloxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]-4-methoxy-2-oxopyran-3-yl]oxan-2-yl]methyl acetate
CID 76308673
[(2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-acetyloxy-6-[(4E,6E,9Z)-3-acetyloxy-2,6,8,10,12-pentamethyloctadeca-4,6,9-trien-2-yl]-2-oxopyran-3-yl]oxan-2-yl]methyl acetate
CID 76323205
[(2S,4S,5R,6S)-4,5-diacetyloxy-6-[4-acetyloxy-6-[(4E,6E,9Z)-3-acetyloxy-8-(acetyloxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]-2-oxopyran-3-yl]oxan-2-yl]methyl acetate
CID 76334052
(1R,3S,5S,7S,9S,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(Z)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 16758548
(1R,3S,5S,7S,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 9548041
methyl 2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]acetate
CID 25052808
methyl 2-[(2S,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]acetate
CID 134973910
(1R,3S,5S,7S,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-(4-methylpent-1-enyl)-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 6636351
(1R,3S,5S,7S,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 16654931
(1R,3R,5S,7R,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 10503180
(3R,5S)-4-methoxy-3,5-dimethyl-6-[(3Z,5S,7S,8Z,11S,13S,15S,16Z)-2,6,12,14-tetramethoxy-3,5,7,9,11,13,15-heptamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one
CID 54005969
5a,8,9,9a,10,10a-hexahydro-4aH-pyrano[4,3-b]chromen-1-one
CID 54131775

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-6,12,12,15-tetramethyl-9-oxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadec-1(16)-en-5-yl] acetate?
The IUPAC name of [(3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-6,12,12,15-tetramethyl-9-oxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadec-1(16)-en-5-yl] acetate (CID 46201496) is [(3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-6,12,12,15-tetramethyl-9-oxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadec-1(16)-en-5-yl] acetate.
What is the SMILES notation for [(3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-6,12,12,15-tetramethyl-9-oxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadec-1(16)-en-5-yl] acetate?
The canonical SMILES for [(3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-6,12,12,15-tetramethyl-9-oxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadec-1(16)-en-5-yl] acetate is C=C[C@H]1OC(=O)C[C@@H]2O[C@H](CC3=C[C@H](C)C[C@@H](O3)C1(C)C)C[C@H](OC(C)=O)[C@H]2C.
What is the InChIKey of [(3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-6,12,12,15-tetramethyl-9-oxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadec-1(16)-en-5-yl] acetate?
The InChIKey is ZAUHFTXJOVOLFE-FILRWYTGSA-N. The full InChI is InChI=1S/C23H34O6/c1-7-20-23(5,6)21-9-13(2)8-16(28-21)10-17-11-18(26-15(4)24)14(3)19(27-17)12-22(25)29-20/h7-8,13-14,17-21H,1,9-12H2,2-6H3/t13-,14+,17+,18-,19-,20+,21+/m0/s1.
What are the key properties of [(3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-6,12,12,15-tetramethyl-9-oxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadec-1(16)-en-5-yl] acetate?
[(3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-6,12,12,15-tetramethyl-9-oxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadec-1(16)-en-5-yl] acetate has a molecular weight of 406.52 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S,7S,11R,13R,15R)-11-ethenyl-6,12,12,15-tetramethyl-9-oxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadec-1(16)-en-5-yl] acetate is sourced from PubChem (CID 46201496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).