[(1R,7S,8E,13R,14S,16S,18R)-9-(hydroxymethyl)-7-methoxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-14-yl] acetate

C23H32O7 — CID 11668945

IUPAC[(1R,7S,8E,13R,14S,16S,18R)-9-(hydroxymethyl)-7-methoxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-14-yl] acetate
SMILESCO[C@]12/C=C(/CO)CCC[C@@]3(C)[C@@H](OC(C)=O)C[C@@H]4O[C@]4(C)[C@@H]3CC1=C(C)C(=O)O2
InChIInChI=1S/C23H32O7/c1-13-16-9-17-21(3,18(28-14(2)25)10-19-22(17,4)29-19)8-6-7-15(12-24)11-23(16,27-5)30-20(13)26/h11,17-19,24H,6-10,12H2,1-5H3/b15-11+/t17-,18+,19+,21-,22-,23+/m1/s1
InChIKeyGFMCNQBYZBGGKW-QGSKGATRSA-N
MW420.50 g/mol
LogP2.81
Rot. Bonds3

About [(1R,7S,8E,13R,14S,16S,18R)-9-(hydroxymethyl)-7-methoxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-14-yl] acetate

[(1R,7S,8E,13R,14S,16S,18R)-9-(hydroxymethyl)-7-methoxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-14-yl] acetate (PubChem CID 11668945) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is [(1R,7S,8E,13R,14S,16S,18R)-9-(hydroxymethyl)-7-methoxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-14-yl] acetate.

Molecular Properties

Compound Name[(1R,7S,8E,13R,14S,16S,18R)-9-(hydroxymethyl)-7-methoxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-14-yl] acetate
PubChem CID11668945
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Name[(1R,7S,8E,13R,14S,16S,18R)-9-(hydroxymethyl)-7-methoxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-14-yl] acetate
SMILESCO[C@]12/C=C(/CO)CCC[C@@]3(C)[C@@H](OC(C)=O)C[C@@H]4O[C@]4(C)[C@@H]3CC1=C(C)C(=O)O2
InChIInChI=1S/C23H32O7/c1-13-16-9-17-21(3,18(28-14(2)25)10-19-22(17,4)29-19)8-6-7-15(12-24)11-23(16,27-5)30-20(13)26/h11,17-19,24H,6-10,12H2,1-5H3/b15-11+/t17-,18+,19+,21-,22-,23+/m1/s1
InChIKeyGFMCNQBYZBGGKW-QGSKGATRSA-N
XLogP2.81
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,7S,8E,13R,14S,16S,18R)-9-(hydroxymethyl)-7-methoxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-14-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

[(1S,7S,13R,14S)-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate
CID 162936949
(9a-hydroxy-3,5,8a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl) acetate
CID 78173140
[(4aS,8R,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 14258972
[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 102203535
methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
CID 15720103
(9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate
CID 75528873
(3,3-dimethylcyclohexen-1-yl)methanol
CID 11116156
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
[(1S,2S,3R,5R,8S,9Z,11R,13S,14R,15S,17S,19R)-2,13,15-triacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-11-yl] acetate
CID 44575448
[9-(hydroxymethyl)-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-2-yl] acetate
CID 163107474
[(3S,4aR,6aS,11aR,11bS)-3-hydroxy-4,4,6a,9,11b-pentamethyl-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalen-6-yl] acetate
CID 102307043
[(1S,2S,3R,5R,8S,9Z,13S,14R,15S,17S,19R)-11,15-diacetyloxy-2-hydroxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-13-yl] propanoate
CID 177430053

Frequently Asked Questions

What is the IUPAC name of [(1R,7S,8E,13R,14S,16S,18R)-9-(hydroxymethyl)-7-methoxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-14-yl] acetate?
The IUPAC name of [(1R,7S,8E,13R,14S,16S,18R)-9-(hydroxymethyl)-7-methoxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-14-yl] acetate (CID 11668945) is [(1R,7S,8E,13R,14S,16S,18R)-9-(hydroxymethyl)-7-methoxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-14-yl] acetate.
What is the SMILES notation for [(1R,7S,8E,13R,14S,16S,18R)-9-(hydroxymethyl)-7-methoxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-14-yl] acetate?
The canonical SMILES for [(1R,7S,8E,13R,14S,16S,18R)-9-(hydroxymethyl)-7-methoxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-14-yl] acetate is CO[C@]12/C=C(/CO)CCC[C@@]3(C)[C@@H](OC(C)=O)C[C@@H]4O[C@]4(C)[C@@H]3CC1=C(C)C(=O)O2.
What is the InChIKey of [(1R,7S,8E,13R,14S,16S,18R)-9-(hydroxymethyl)-7-methoxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-14-yl] acetate?
The InChIKey is GFMCNQBYZBGGKW-QGSKGATRSA-N. The full InChI is InChI=1S/C23H32O7/c1-13-16-9-17-21(3,18(28-14(2)25)10-19-22(17,4)29-19)8-6-7-15(12-24)11-23(16,27-5)30-20(13)26/h11,17-19,24H,6-10,12H2,1-5H3/b15-11+/t17-,18+,19+,21-,22-,23+/m1/s1.
What are the key properties of [(1R,7S,8E,13R,14S,16S,18R)-9-(hydroxymethyl)-7-methoxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-14-yl] acetate?
[(1R,7S,8E,13R,14S,16S,18R)-9-(hydroxymethyl)-7-methoxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-14-yl] acetate has a molecular weight of 420.50 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S,8E,13R,14S,16S,18R)-9-(hydroxymethyl)-7-methoxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadeca-3,8-dien-14-yl] acetate is sourced from PubChem (CID 11668945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).