(5aR,11aR,12S)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene

C32H28O4 — CID 57403878

IUPAC(5aR,11aR,12S)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene
SMILESCOc1ccc2c(c1)C[C@@H]1[C@H](/C=C/c3ccccc3)c3cc(OC)ccc3O[C@]1(c1ccccc1)O2
InChIInChI=1S/C32H28O4/c1-33-25-14-17-30-23(19-25)20-29-27(16-13-22-9-5-3-6-10-22)28-21-26(34-2)15-18-31(28)36-32(29,35-30)24-11-7-4-8-12-24/h3-19,21,27,29H,20H2,1-2H3/b16-13+/t27-,29-,32+/m1/s1
InChIKeySIJKWIKQXPQCEK-DGZFEFROSA-N
MW476.57 g/mol
LogP7.00
Rot. Bonds5

About (5aR,11aR,12S)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene

(5aR,11aR,12S)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene (PubChem CID 57403878) has the molecular formula C32H28O4 and a molecular weight of 476.57 g/mol. Its IUPAC name is (5aR,11aR,12S)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene.

Molecular Properties

Compound Name(5aR,11aR,12S)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene
PubChem CID57403878
Molecular FormulaC32H28O4
Molecular Weight476.57 g/mol
Exact Mass476.20
IUPAC Name(5aR,11aR,12S)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene
SMILESCOc1ccc2c(c1)C[C@@H]1[C@H](/C=C/c3ccccc3)c3cc(OC)ccc3O[C@]1(c1ccccc1)O2
InChIInChI=1S/C32H28O4/c1-33-25-14-17-30-23(19-25)20-29-27(16-13-22-9-5-3-6-10-22)28-21-26(34-2)15-18-31(28)36-32(29,35-30)24-11-7-4-8-12-24/h3-19,21,27,29H,20H2,1-2H3/b16-13+/t27-,29-,32+/m1/s1
InChIKeySIJKWIKQXPQCEK-DGZFEFROSA-N
XLogP7.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aR,11aR,12S)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
The IUPAC name of (5aR,11aR,12S)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene (CID 57403878) is (5aR,11aR,12S)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene.
What is the SMILES notation for (5aR,11aR,12S)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
The canonical SMILES for (5aR,11aR,12S)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene is COc1ccc2c(c1)C[C@@H]1[C@H](/C=C/c3ccccc3)c3cc(OC)ccc3O[C@]1(c1ccccc1)O2.
What is the InChIKey of (5aR,11aR,12S)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
The InChIKey is SIJKWIKQXPQCEK-DGZFEFROSA-N. The full InChI is InChI=1S/C32H28O4/c1-33-25-14-17-30-23(19-25)20-29-27(16-13-22-9-5-3-6-10-22)28-21-26(34-2)15-18-31(28)36-32(29,35-30)24-11-7-4-8-12-24/h3-19,21,27,29H,20H2,1-2H3/b16-13+/t27-,29-,32+/m1/s1.
What are the key properties of (5aR,11aR,12S)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
(5aR,11aR,12S)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene has a molecular weight of 476.57 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,11aR,12S)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene is sourced from PubChem (CID 57403878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).