(2S,10S)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol

C34H36O8 — CID 57413227

IUPAC(2S,10S)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
SMILESCOc1ccc([C@@H]2Cc3cc(OC)cc(OC)c3[C@](O)([C@H](O)c3ccc(OC)cc3)c3cc(OC)cc(OC)c32)cc1
InChIInChI=1S/C34H36O8/c1-37-23-11-7-20(8-12-23)27-16-22-15-25(39-3)19-30(42-6)32(22)34(36,33(35)21-9-13-24(38-2)14-10-21)28-17-26(40-4)18-29(41-5)31(27)28/h7-15,17-19,27,33,35-36H,16H2,1-6H3/t27-,33+,34-/m0/s1
InChIKeyKPMCQLVDGOXRIO-BIWWMPFASA-N
MW572.65 g/mol
LogP5.40
Rot. Bonds9

About (2S,10S)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol

(2S,10S)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol (PubChem CID 57413227) has the molecular formula C34H36O8 and a molecular weight of 572.65 g/mol. Its IUPAC name is (2S,10S)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol.

Molecular Properties

Compound Name(2S,10S)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
PubChem CID57413227
Molecular FormulaC34H36O8
Molecular Weight572.65 g/mol
Exact Mass572.24
IUPAC Name(2S,10S)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
SMILESCOc1ccc([C@@H]2Cc3cc(OC)cc(OC)c3[C@](O)([C@H](O)c3ccc(OC)cc3)c3cc(OC)cc(OC)c32)cc1
InChIInChI=1S/C34H36O8/c1-37-23-11-7-20(8-12-23)27-16-22-15-25(39-3)19-30(42-6)32(22)34(36,33(35)21-9-13-24(38-2)14-10-21)28-17-26(40-4)18-29(41-5)31(27)28/h7-15,17-19,27,33,35-36H,16H2,1-6H3/t27-,33+,34-/m0/s1
InChIKeyKPMCQLVDGOXRIO-BIWWMPFASA-N
XLogP5.40
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,10S)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,10S)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
The IUPAC name of (2S,10S)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol (CID 57413227) is (2S,10S)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol.
What is the SMILES notation for (2S,10S)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
The canonical SMILES for (2S,10S)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol is COc1ccc([C@@H]2Cc3cc(OC)cc(OC)c3[C@](O)([C@H](O)c3ccc(OC)cc3)c3cc(OC)cc(OC)c32)cc1.
What is the InChIKey of (2S,10S)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
The InChIKey is KPMCQLVDGOXRIO-BIWWMPFASA-N. The full InChI is InChI=1S/C34H36O8/c1-37-23-11-7-20(8-12-23)27-16-22-15-25(39-3)19-30(42-6)32(22)34(36,33(35)21-9-13-24(38-2)14-10-21)28-17-26(40-4)18-29(41-5)31(27)28/h7-15,17-19,27,33,35-36H,16H2,1-6H3/t27-,33+,34-/m0/s1.
What are the key properties of (2S,10S)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
(2S,10S)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol has a molecular weight of 572.65 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10S)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-4,6,12,14-tetramethoxy-10-(4-methoxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol is sourced from PubChem (CID 57413227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).