(1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one

C27H24O7 — CID 102128874

IUPAC(1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one
SMILESCOc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@@]2(O)[C@H]2OC(=O)[C@H]2[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C27H24O7/c1-30-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21-24(33-25(21)28)26(27,29)23-19(32-3)13-18(31-2)14-20(23)34-27/h4-14,21-22,24,29H,1-3H3/t21-,22-,24-,26+,27+/m0/s1
InChIKeyOFFBQQGXZVASRE-DSVANHEQSA-N
MW460.48 g/mol
LogP3.53
Rot. Bonds5

About (1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one

(1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one (PubChem CID 102128874) has the molecular formula C27H24O7 and a molecular weight of 460.48 g/mol. Its IUPAC name is (1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one.

Molecular Properties

Compound Name(1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one
PubChem CID102128874
Molecular FormulaC27H24O7
Molecular Weight460.48 g/mol
Exact Mass460.15
IUPAC Name(1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one
SMILESCOc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@@]2(O)[C@H]2OC(=O)[C@H]2[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C27H24O7/c1-30-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21-24(33-25(21)28)26(27,29)23-19(32-3)13-18(31-2)14-20(23)34-27/h4-14,21-22,24,29H,1-3H3/t21-,22-,24-,26+,27+/m0/s1
InChIKeyOFFBQQGXZVASRE-DSVANHEQSA-N
XLogP3.53
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3aR)-2-amino-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 167066135
(1S,3R,3aS,8bR)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 45488782
(1R,2R,3S,3aR,8bS)-1-acetyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
CID 44575584
(1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 155387362
1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 139416960
(3aR,8bR)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide
CID 14238110
[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-thiazol-2-yl)methanone
CID 56946321
[(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-yl]-(1,3-benzothiazol-2-yl)methanone
CID 56946426
[8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate
CID 72817575
methyl (1S,2S,3R,3aS,8bR)-1,6,8b-trihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
CID 124670983
(1R,2R)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2-[5-(propylamino)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 166931466
(3aR,8bS)-3a-(3,4-dimethoxyphenyl)-1,8b-dihydroxy-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 129316971

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one?
The IUPAC name of (1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one (CID 102128874) is (1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one.
What is the SMILES notation for (1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one?
The canonical SMILES for (1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one is COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@@]2(O)[C@H]2OC(=O)[C@H]2[C@@H]3c2ccccc2)cc1.
What is the InChIKey of (1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one?
The InChIKey is OFFBQQGXZVASRE-DSVANHEQSA-N. The full InChI is InChI=1S/C27H24O7/c1-30-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21-24(33-25(21)28)26(27,29)23-19(32-3)13-18(31-2)14-20(23)34-27/h4-14,21-22,24,29H,1-3H3/t21-,22-,24-,26+,27+/m0/s1.
What are the key properties of (1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one?
(1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one has a molecular weight of 460.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one is sourced from PubChem (CID 102128874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).