1-[(1R,2S,6R,14R,15R,16S)-15-methoxy-11-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone

C23H26O3 — CID 170293685

IUPAC1-[(1R,2S,6R,14R,15R,16S)-15-methoxy-11-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
SMILESCO[C@]12C=C[C@@]3(C[C@@H]1C(C)=O)[C@@H]1CCC[C@@]34c3c(ccc(C)c3O[C@@H]24)C1
InChIInChI=1S/C23H26O3/c1-13-6-7-15-11-16-5-4-8-22-18(15)19(13)26-20(22)23(25-3)10-9-21(16,22)12-17(23)14(2)24/h6-7,9-10,16-17,20H,4-5,8,11-12H2,1-3H3/t16-,17-,20-,21-,22+,23-/m1/s1
InChIKeyDBEPNNOGJVPLOI-MKRRVUFQSA-N
MW350.46 g/mol
LogP3.90
Rot. Bonds2

About 1-[(1R,2S,6R,14R,15R,16S)-15-methoxy-11-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone

1-[(1R,2S,6R,14R,15R,16S)-15-methoxy-11-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone (PubChem CID 170293685) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[(1R,2S,6R,14R,15R,16S)-15-methoxy-11-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,6R,14R,15R,16S)-15-methoxy-11-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
PubChem CID170293685
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name1-[(1R,2S,6R,14R,15R,16S)-15-methoxy-11-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
SMILESCO[C@]12C=C[C@@]3(C[C@@H]1C(C)=O)[C@@H]1CCC[C@@]34c3c(ccc(C)c3O[C@@H]24)C1
InChIInChI=1S/C23H26O3/c1-13-6-7-15-11-16-5-4-8-22-18(15)19(13)26-20(22)23(25-3)10-9-21(16,22)12-17(23)14(2)24/h6-7,9-10,16-17,20H,4-5,8,11-12H2,1-3H3/t16-,17-,20-,21-,22+,23-/m1/s1
InChIKeyDBEPNNOGJVPLOI-MKRRVUFQSA-N
XLogP3.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R,2S,6R,14R,15R,16S)-15-methoxy-11-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone with MolForge

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Related Compounds

1-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 14760013
1-[(1S,2S,6R,14S,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 98475102
1-[(2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 129023747
1-[(1R,2S,6R,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 13324122
1-[(1R,2S,6R,14R,15R,16S)-11-(hydroxymethyl)-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 153302331
[19-acetyl-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] acetate
CID 90799428
1-[(1R,2S,6R,14R,15R)-11-butoxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 90266956
1-[(1R,2S,6R,14R,15R,16S)-11-butoxy-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 157428330
1-[(1R,6R,14R,15R,16S)-15-methoxy-5-methyl-11-phenylmethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 139374336
1-[(1R,6R,14R,15R)-15-methoxy-5-methyl-11-phenylmethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 139374094
1-[(1R,2S,6R,14R,15R)-5-(cyclopropylmethyl)-15-methoxy-11-phenylmethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 151048922
1-[(1S,2R,6S,14S,15S,16R)-5-(cyclopropylmethyl)-15-methoxy-11-phenylmethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 166672854

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,6R,14R,15R,16S)-15-methoxy-11-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone?
The IUPAC name of 1-[(1R,2S,6R,14R,15R,16S)-15-methoxy-11-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone (CID 170293685) is 1-[(1R,2S,6R,14R,15R,16S)-15-methoxy-11-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S,6R,14R,15R,16S)-15-methoxy-11-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone?
The canonical SMILES for 1-[(1R,2S,6R,14R,15R,16S)-15-methoxy-11-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone is CO[C@]12C=C[C@@]3(C[C@@H]1C(C)=O)[C@@H]1CCC[C@@]34c3c(ccc(C)c3O[C@@H]24)C1.
What is the InChIKey of 1-[(1R,2S,6R,14R,15R,16S)-15-methoxy-11-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone?
The InChIKey is DBEPNNOGJVPLOI-MKRRVUFQSA-N. The full InChI is InChI=1S/C23H26O3/c1-13-6-7-15-11-16-5-4-8-22-18(15)19(13)26-20(22)23(25-3)10-9-21(16,22)12-17(23)14(2)24/h6-7,9-10,16-17,20H,4-5,8,11-12H2,1-3H3/t16-,17-,20-,21-,22+,23-/m1/s1.
What are the key properties of 1-[(1R,2S,6R,14R,15R,16S)-15-methoxy-11-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone?
1-[(1R,2S,6R,14R,15R,16S)-15-methoxy-11-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone has a molecular weight of 350.46 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,6R,14R,15R,16S)-15-methoxy-11-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone is sourced from PubChem (CID 170293685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).