(5aR,12S)-1,3,4,7,8,10-hexamethoxy-5a-phenyl-12-(2-phenylethenyl)-12H-chromeno[2,3-b]chromene

C36H34O8 — CID 162867174

IUPAC(5aR,12S)-1,3,4,7,8,10-hexamethoxy-5a-phenyl-12-(2-phenylethenyl)-12H-chromeno[2,3-b]chromene
SMILESCOc1cc(OC)c(OC)c2c1C=C1[C@@H](C=Cc3ccccc3)c3c(OC)cc(OC)c(OC)c3O[C@@]1(c1ccccc1)O2
InChIInChI=1S/C36H34O8/c1-37-27-20-29(39-3)33(41-5)32-25(27)19-26-24(18-17-22-13-9-7-10-14-22)31-28(38-2)21-30(40-4)34(42-6)35(31)44-36(26,43-32)23-15-11-8-12-16-23/h7-21,24H,1-6H3/t24-,36-/m1/s1
InChIKeyPIRSHIRYPZZVSO-GPJMPKJXSA-N
MW594.66 g/mol
LogP7.26
Rot. Bonds9

About (5aR,12S)-1,3,4,7,8,10-hexamethoxy-5a-phenyl-12-(2-phenylethenyl)-12H-chromeno[2,3-b]chromene

(5aR,12S)-1,3,4,7,8,10-hexamethoxy-5a-phenyl-12-(2-phenylethenyl)-12H-chromeno[2,3-b]chromene (PubChem CID 162867174) has the molecular formula C36H34O8 and a molecular weight of 594.66 g/mol. Its IUPAC name is (5aR,12S)-1,3,4,7,8,10-hexamethoxy-5a-phenyl-12-(2-phenylethenyl)-12H-chromeno[2,3-b]chromene.

Molecular Properties

Compound Name(5aR,12S)-1,3,4,7,8,10-hexamethoxy-5a-phenyl-12-(2-phenylethenyl)-12H-chromeno[2,3-b]chromene
PubChem CID162867174
Molecular FormulaC36H34O8
Molecular Weight594.66 g/mol
Exact Mass594.23
IUPAC Name(5aR,12S)-1,3,4,7,8,10-hexamethoxy-5a-phenyl-12-(2-phenylethenyl)-12H-chromeno[2,3-b]chromene
SMILESCOc1cc(OC)c(OC)c2c1C=C1[C@@H](C=Cc3ccccc3)c3c(OC)cc(OC)c(OC)c3O[C@@]1(c1ccccc1)O2
InChIInChI=1S/C36H34O8/c1-37-27-20-29(39-3)33(41-5)32-25(27)19-26-24(18-17-22-13-9-7-10-14-22)31-28(38-2)21-30(40-4)34(42-6)35(31)44-36(26,43-32)23-15-11-8-12-16-23/h7-21,24H,1-6H3/t24-,36-/m1/s1
InChIKeyPIRSHIRYPZZVSO-GPJMPKJXSA-N
XLogP7.26
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5aR,12S)-1,3,4,7,8,10-hexamethoxy-5a-phenyl-12-(2-phenylethenyl)-12H-chromeno[2,3-b]chromene?
The IUPAC name of (5aR,12S)-1,3,4,7,8,10-hexamethoxy-5a-phenyl-12-(2-phenylethenyl)-12H-chromeno[2,3-b]chromene (CID 162867174) is (5aR,12S)-1,3,4,7,8,10-hexamethoxy-5a-phenyl-12-(2-phenylethenyl)-12H-chromeno[2,3-b]chromene.
What is the SMILES notation for (5aR,12S)-1,3,4,7,8,10-hexamethoxy-5a-phenyl-12-(2-phenylethenyl)-12H-chromeno[2,3-b]chromene?
The canonical SMILES for (5aR,12S)-1,3,4,7,8,10-hexamethoxy-5a-phenyl-12-(2-phenylethenyl)-12H-chromeno[2,3-b]chromene is COc1cc(OC)c(OC)c2c1C=C1[C@@H](C=Cc3ccccc3)c3c(OC)cc(OC)c(OC)c3O[C@@]1(c1ccccc1)O2.
What is the InChIKey of (5aR,12S)-1,3,4,7,8,10-hexamethoxy-5a-phenyl-12-(2-phenylethenyl)-12H-chromeno[2,3-b]chromene?
The InChIKey is PIRSHIRYPZZVSO-GPJMPKJXSA-N. The full InChI is InChI=1S/C36H34O8/c1-37-27-20-29(39-3)33(41-5)32-25(27)19-26-24(18-17-22-13-9-7-10-14-22)31-28(38-2)21-30(40-4)34(42-6)35(31)44-36(26,43-32)23-15-11-8-12-16-23/h7-21,24H,1-6H3/t24-,36-/m1/s1.
What are the key properties of (5aR,12S)-1,3,4,7,8,10-hexamethoxy-5a-phenyl-12-(2-phenylethenyl)-12H-chromeno[2,3-b]chromene?
(5aR,12S)-1,3,4,7,8,10-hexamethoxy-5a-phenyl-12-(2-phenylethenyl)-12H-chromeno[2,3-b]chromene has a molecular weight of 594.66 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,12S)-1,3,4,7,8,10-hexamethoxy-5a-phenyl-12-(2-phenylethenyl)-12H-chromeno[2,3-b]chromene is sourced from PubChem (CID 162867174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).