[(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

C22H34O5 — CID 102259893

IUPAC[(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
SMILESCC(=O)O[C@H]1C/C=C(/C)C[C@H]2O[C@H]([C@@H]3[C@@H]([C@@H](C)CO)CC=C(C)[C@@H]32)[C@]1(C)O
InChIInChI=1S/C22H34O5/c1-12-6-9-18(26-15(4)24)22(5,25)21-20-16(14(3)11-23)8-7-13(2)19(20)17(10-12)27-21/h6-7,14,16-21,23,25H,8-11H2,1-5H3/b12-6-/t14-,16+,17+,18-,19+,20+,21+,22+/m0/s1
InChIKeyRNVBRXFRQSSZBZ-MSYCXQNUSA-N
MW378.51 g/mol
LogP3.00
Rot. Bonds3

About [(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

[(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 (PubChem CID 102259893) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102259893
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C/C=C(/C)C[C@H]2O[C@H]([C@@H]3[C@@H]([C@@H](C)CO)CC=C(C)[C@@H]32)[C@]1(C)O
InChIInChI=1S/C22H34O5/c1-12-6-9-18(26-15(4)24)22(5,25)21-20-16(14(3)11-23)8-7-13(2)19(20)17(10-12)27-21/h6-7,14,16-21,23,25H,8-11H2,1-5H3/b12-6-/t14-,16+,17+,18-,19+,20+,21+,22+/m0/s1
InChIKeyRNVBRXFRQSSZBZ-MSYCXQNUSA-N
XLogP3.00
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 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,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate
CID 162861523
[(1R,2R,5S,6R,7S,8R,9R,10S,12Z)-5-acetyloxy-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate
CID 102458565
(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,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate
CID 162863845
[(1R,2R,5R,6R,7S,8R,9R,10S,12Z)-5-acetyloxy-6-(2-acetyloxypropan-2-yl)-9-hydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-10-yl] acetate
CID 102458559
[(1R,2R,5R,6R,7S,8R,9R,10S)-5-acetyloxy-6-(2-acetyloxypropan-2-yl)-9-hydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-10-yl] acetate
CID 163023898
[5-acetyloxy-6-(2-acetyloxypropan-2-yl)-9-hydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-10-yl] acetate
CID 78077303
[(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
[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
(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,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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C/C=C(/C)C[C@H]2O[C@H]([C@@H]3[C@@H]([C@@H](C)CO)CC=C(C)[C@@H]32)[C@]1(C)O.
What is the InChIKey of [(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?
The InChIKey is RNVBRXFRQSSZBZ-MSYCXQNUSA-N. The full InChI is InChI=1S/C22H34O5/c1-12-6-9-18(26-15(4)24)22(5,25)21-20-16(14(3)11-23)8-7-13(2)19(20)17(10-12)27-21/h6-7,14,16-21,23,25H,8-11H2,1-5H3/b12-6-/t14-,16+,17+,18-,19+,20+,21+,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 378.51 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102259893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).