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

C32H28O4 — CID 71593502

IUPAC(5aR,11aR)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene
SMILESCOc1ccc2c(c1)C[C@@H]1C(/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-QSCLTMLQSA-N
MW476.57 g/mol
LogP7.00
Rot. Bonds5

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

(5aR,11aR)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene (PubChem CID 71593502) has the molecular formula C32H28O4 and a molecular weight of 476.57 g/mol. Its IUPAC name is (5aR,11aR)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene.

Molecular Properties

Compound Name(5aR,11aR)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene
PubChem CID71593502
Molecular FormulaC32H28O4
Molecular Weight476.57 g/mol
Exact Mass476.20
IUPAC Name(5aR,11aR)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene
SMILESCOc1ccc2c(c1)C[C@@H]1C(/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-QSCLTMLQSA-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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Related Compounds

(6S,6aR,7S,12aR)-1,3,4,8,10,11-Hexamethoxy-6-phenyl-7-[(1E)-2-phenylethenyl]-6a,12a-dihydro-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran
CID 23583983
6,6'-Dimethoxy-3,3'-dimethyl-2,2'-spirobi[chromene]
CID 11660057
3,3',4,4'-Tetrahydro-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi(2H-1-benzopyran)-6,6'-diol
CID 10937491
2,2'-Spirobi[2H-1-benzopyran], 3,3',4,4'-tetrahydro-4,4,4',4',7,7'-hexamethyl-6,6'-bis(octyloxy)-
CID 105354
(6S,6aR,7S,12aR)-1,3,4,8,10,11-hexamethoxy-6-(4-methoxyphenyl)-7-[(E)-2-(4-methoxyphenyl)ethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene
CID 56676458
(5aR,11aR,12S)-1,10-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene
CID 57325491
(5aR,11aR,12S)-2,9-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene
CID 57391665
(5aR,11aR,12S)-1,10-dimethoxy-5a-(4-methoxyphenyl)-12-[(E)-2-(4-methoxyphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene
CID 57400320
(6R,6aS,7R,12aS)-1,3,4,8,10,11-hexamethoxy-6-phenyl-7-[(E)-2-phenylethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene
CID 57403871
2-[(2R)-2-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenoxy]-6-prop-2-enyl-3,4-dihydro-2H-chromen-8-yl]-4-prop-2-enylphenol
CID 127041816
6,19-Dimethoxy-2,23-dioxapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3(8),4,6,9,15,17(22),18,20-octaene
CID 139179150
6,18-Dimethoxy-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,9,14,16(21),17,19-octaene
CID 155814862

Frequently Asked Questions

What is the IUPAC name of (5aR,11aR)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
The IUPAC name of (5aR,11aR)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene (CID 71593502) is (5aR,11aR)-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)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
The canonical SMILES for (5aR,11aR)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene is COc1ccc2c(c1)C[C@@H]1C(/C=C/c3ccccc3)c3cc(OC)ccc3O[C@]1(c1ccccc1)O2.
What is the InChIKey of (5aR,11aR)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
The InChIKey is SIJKWIKQXPQCEK-QSCLTMLQSA-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)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
(5aR,11aR)-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)-2,9-dimethoxy-5a-phenyl-12-[(E)-2-phenylethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene is sourced from PubChem (CID 71593502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).