(9R)-11-hydroxy-8-(2-methoxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C23H30O6 — CID 134507455

IUPAC(9R)-11-hydroxy-8-(2-methoxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCOCC(=O)C12OCOC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)C[C@]12C
InChIInChI=1S/C23H30O6/c1-21-7-6-14(24)8-13(21)4-5-15-16-9-19-23(29-12-28-19,18(26)11-27-3)22(16,2)10-17(25)20(15)21/h6-8,15-17,19-20,25H,4-5,9-12H2,1-3H3/t15?,16?,17?,19?,20?,21?,22-,23?/m1/s1
InChIKeyJPHVEAJAIIPNCU-BDZRZHQVSA-N
MW402.49 g/mol
LogP2.20
Rot. Bonds3

About (9R)-11-hydroxy-8-(2-methoxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(9R)-11-hydroxy-8-(2-methoxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 134507455) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is (9R)-11-hydroxy-8-(2-methoxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(9R)-11-hydroxy-8-(2-methoxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID134507455
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name(9R)-11-hydroxy-8-(2-methoxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCOCC(=O)C12OCOC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)C[C@]12C
InChIInChI=1S/C23H30O6/c1-21-7-6-14(24)8-13(21)4-5-15-16-9-19-23(29-12-28-19,18(26)11-27-3)22(16,2)10-17(25)20(15)21/h6-8,15-17,19-20,25H,4-5,9-12H2,1-3H3/t15?,16?,17?,19?,20?,21?,22-,23?/m1/s1
InChIKeyJPHVEAJAIIPNCU-BDZRZHQVSA-N
XLogP2.20
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9R)-11-hydroxy-8-(2-methoxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Related Compounds

[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate
CID 13190196
[2-[(1S,2S,4S,8R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 58187829
(1R,2S,4R,8S,9S,11S,12R,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 26604448
(1R,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 51892886
(1S,2S,4S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 12882258
disodium;[2-[(4S,8S,9S,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] phosphate
CID 122361572
[2-[(1S,2R,4R,6S,8R,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate
CID 139595980
[2-[(1S,2S,4R,6S,8R,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate
CID 99567576
(1R,2R,4R,8S,9S,11R,12R,13R)-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
CID 11873242
[2-[(1S,2S,4R,8R,9S,12R,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate
CID 129010212
[2-[(1R,2R,4S,8R,9S,11S,12R,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate
CID 124864837
[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-6-deuterio-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 71312766

Frequently Asked Questions

What is the IUPAC name of (9R)-11-hydroxy-8-(2-methoxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (9R)-11-hydroxy-8-(2-methoxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 134507455) is (9R)-11-hydroxy-8-(2-methoxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (9R)-11-hydroxy-8-(2-methoxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (9R)-11-hydroxy-8-(2-methoxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is COCC(=O)C12OCOC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)C[C@]12C.
What is the InChIKey of (9R)-11-hydroxy-8-(2-methoxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is JPHVEAJAIIPNCU-BDZRZHQVSA-N. The full InChI is InChI=1S/C23H30O6/c1-21-7-6-14(24)8-13(21)4-5-15-16-9-19-23(29-12-28-19,18(26)11-27-3)22(16,2)10-17(25)20(15)21/h6-8,15-17,19-20,25H,4-5,9-12H2,1-3H3/t15?,16?,17?,19?,20?,21?,22-,23?/m1/s1.
What are the key properties of (9R)-11-hydroxy-8-(2-methoxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(9R)-11-hydroxy-8-(2-methoxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 402.49 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-11-hydroxy-8-(2-methoxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 134507455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).