(9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one

C30H32O9 — CID 10907605

IUPAC(9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OCc3ccccc3)c1OC)C[C@]1(O)C(=O)OC[C@H]1C2
InChIInChI=1S/C30H32O9/c1-33-21-12-18-11-20-16-39-29(31)30(20,32)14-19-13-22(34-2)26(38-15-17-9-7-6-8-10-17)28(37-5)24(19)23(18)27(36-4)25(21)35-3/h6-10,12-13,20,32H,11,14-16H2,1-5H3/t20-,30-/m1/s1
InChIKeyKLDMEJMCKWYRAC-PRAQEBQASA-N
MW536.58 g/mol
LogP3.98
Rot. Bonds8

About (9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one

(9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one (PubChem CID 10907605) has the molecular formula C30H32O9 and a molecular weight of 536.58 g/mol. Its IUPAC name is (9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one.

Molecular Properties

Compound Name(9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one
PubChem CID10907605
Molecular FormulaC30H32O9
Molecular Weight536.58 g/mol
Exact Mass536.20
IUPAC Name(9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OCc3ccccc3)c1OC)C[C@]1(O)C(=O)OC[C@H]1C2
InChIInChI=1S/C30H32O9/c1-33-21-12-18-11-20-16-39-29(31)30(20,32)14-19-13-22(34-2)26(38-15-17-9-7-6-8-10-17)28(37-5)24(19)23(18)27(36-4)25(21)35-3/h6-10,12-13,20,32H,11,14-16H2,1-5H3/t20-,30-/m1/s1
InChIKeyKLDMEJMCKWYRAC-PRAQEBQASA-N
XLogP3.98
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one with MolForge

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Related Compounds

[(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate
CID 11125399
[(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol
CID 11135117
4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158061300
[(9R,10R)-10-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
CID 162898758
(9R,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
CID 10455507
(9S,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol
CID 38988908
(3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 10769382
(11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione
CID 56927572
3,4,6-trimethoxy-2-phenylmethoxybenzaldehyde
CID 57327464
(5-fluoro-3-methoxy-2-phenylmethoxyphenyl)boronic acid
CID 164896021
(10R)-3,4,5,14,15,16-hexamethoxy-10-methyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-one
CID 102106602
1-(2,3,6-trimethoxy-4-phenylmethoxyphenyl)ethanone
CID 139365460

Frequently Asked Questions

What is the IUPAC name of (9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one?
The IUPAC name of (9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one (CID 10907605) is (9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one.
What is the SMILES notation for (9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one?
The canonical SMILES for (9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one is COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OCc3ccccc3)c1OC)C[C@]1(O)C(=O)OC[C@H]1C2.
What is the InChIKey of (9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one?
The InChIKey is KLDMEJMCKWYRAC-PRAQEBQASA-N. The full InChI is InChI=1S/C30H32O9/c1-33-21-12-18-11-20-16-39-29(31)30(20,32)14-19-13-22(34-2)26(38-15-17-9-7-6-8-10-17)28(37-5)24(19)23(18)27(36-4)25(21)35-3/h6-10,12-13,20,32H,11,14-16H2,1-5H3/t20-,30-/m1/s1.
What are the key properties of (9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one?
(9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one has a molecular weight of 536.58 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one is sourced from PubChem (CID 10907605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).