[(9R,10S)-15-hydroxy-5,7,13-trimethoxy-10-(4-methoxyphenyl)-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate

C27H26O8 — CID 59502109

IUPAC[(9R,10S)-15-hydroxy-5,7,13-trimethoxy-10-(4-methoxyphenyl)-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate
SMILESCOc1ccc([C@H]2c3cc(OC)cc(O)c3C(=O)c3cc(OC)cc(OC)c3[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C27H26O8/c1-14(28)35-27-23(15-6-8-16(31-2)9-7-15)19-10-17(32-3)12-21(29)24(19)26(30)20-11-18(33-4)13-22(34-5)25(20)27/h6-13,23,27,29H,1-5H3/t23-,27+/m0/s1
InChIKeyWBBRHQNJFWLMHZ-WNCULLNHSA-N
MW478.50 g/mol
LogP4.41
Rot. Bonds6

About [(9R,10S)-15-hydroxy-5,7,13-trimethoxy-10-(4-methoxyphenyl)-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate

[(9R,10S)-15-hydroxy-5,7,13-trimethoxy-10-(4-methoxyphenyl)-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate (PubChem CID 59502109) has the molecular formula C27H26O8 and a molecular weight of 478.50 g/mol. Its IUPAC name is [(9R,10S)-15-hydroxy-5,7,13-trimethoxy-10-(4-methoxyphenyl)-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate.

Molecular Properties

Compound Name[(9R,10S)-15-hydroxy-5,7,13-trimethoxy-10-(4-methoxyphenyl)-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate
PubChem CID59502109
Molecular FormulaC27H26O8
Molecular Weight478.50 g/mol
Exact Mass478.16
IUPAC Name[(9R,10S)-15-hydroxy-5,7,13-trimethoxy-10-(4-methoxyphenyl)-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate
SMILESCOc1ccc([C@H]2c3cc(OC)cc(O)c3C(=O)c3cc(OC)cc(OC)c3[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C27H26O8/c1-14(28)35-27-23(15-6-8-16(31-2)9-7-15)19-10-17(32-3)12-21(29)24(19)26(30)20-11-18(33-4)13-22(34-5)25(20)27/h6-13,23,27,29H,1-5H3/t23-,27+/m0/s1
InChIKeyWBBRHQNJFWLMHZ-WNCULLNHSA-N
XLogP4.41
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(9R,10S)-15-hydroxy-5,7,13-trimethoxy-10-(4-methoxyphenyl)-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9R,10S)-15-hydroxy-5,7,13-trimethoxy-10-(4-methoxyphenyl)-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate?
The IUPAC name of [(9R,10S)-15-hydroxy-5,7,13-trimethoxy-10-(4-methoxyphenyl)-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate (CID 59502109) is [(9R,10S)-15-hydroxy-5,7,13-trimethoxy-10-(4-methoxyphenyl)-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate.
What is the SMILES notation for [(9R,10S)-15-hydroxy-5,7,13-trimethoxy-10-(4-methoxyphenyl)-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate?
The canonical SMILES for [(9R,10S)-15-hydroxy-5,7,13-trimethoxy-10-(4-methoxyphenyl)-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate is COc1ccc([C@H]2c3cc(OC)cc(O)c3C(=O)c3cc(OC)cc(OC)c3[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(9R,10S)-15-hydroxy-5,7,13-trimethoxy-10-(4-methoxyphenyl)-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate?
The InChIKey is WBBRHQNJFWLMHZ-WNCULLNHSA-N. The full InChI is InChI=1S/C27H26O8/c1-14(28)35-27-23(15-6-8-16(31-2)9-7-15)19-10-17(32-3)12-21(29)24(19)26(30)20-11-18(33-4)13-22(34-5)25(20)27/h6-13,23,27,29H,1-5H3/t23-,27+/m0/s1.
What are the key properties of [(9R,10S)-15-hydroxy-5,7,13-trimethoxy-10-(4-methoxyphenyl)-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate?
[(9R,10S)-15-hydroxy-5,7,13-trimethoxy-10-(4-methoxyphenyl)-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate has a molecular weight of 478.50 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10S)-15-hydroxy-5,7,13-trimethoxy-10-(4-methoxyphenyl)-2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl] acetate is sourced from PubChem (CID 59502109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).