(5aR,11aR)-2,9-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene

C34H32O4 — CID 71593517

IUPAC(5aR,11aR)-2,9-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene
SMILESCOc1ccc2c(c1)C[C@@H]1C(/C=C/c3ccc(C)cc3)c3cc(OC)ccc3O[C@]1(c1ccc(C)cc1)O2
InChIInChI=1S/C34H32O4/c1-22-5-9-24(10-6-22)11-16-29-30-21-28(36-4)15-18-33(30)38-34(26-12-7-23(2)8-13-26)31(29)20-25-19-27(35-3)14-17-32(25)37-34/h5-19,21,29,31H,20H2,1-4H3/b16-11+/t29?,31-,34+/m1/s1
InChIKeyFVGGPVJCQAFIMD-HRTPURSESA-N
MW504.63 g/mol
LogP7.61
Rot. Bonds5

About (5aR,11aR)-2,9-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene

(5aR,11aR)-2,9-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene (PubChem CID 71593517) has the molecular formula C34H32O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is (5aR,11aR)-2,9-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene.

Molecular Properties

Compound Name(5aR,11aR)-2,9-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene
PubChem CID71593517
Molecular FormulaC34H32O4
Molecular Weight504.63 g/mol
Exact Mass504.23
IUPAC Name(5aR,11aR)-2,9-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene
SMILESCOc1ccc2c(c1)C[C@@H]1C(/C=C/c3ccc(C)cc3)c3cc(OC)ccc3O[C@]1(c1ccc(C)cc1)O2
InChIInChI=1S/C34H32O4/c1-22-5-9-24(10-6-22)11-16-29-30-21-28(36-4)15-18-33(30)38-34(26-12-7-23(2)8-13-26)31(29)20-25-19-27(35-3)14-17-32(25)37-34/h5-19,21,29,31H,20H2,1-4H3/b16-11+/t29?,31-,34+/m1/s1
InChIKeyFVGGPVJCQAFIMD-HRTPURSESA-N
XLogP7.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-methylphenyl)-7-[(E)-2-(4-methylphenyl)ethenyl]-6,6a,7,12a-tetrahydrochromeno[3,2-c]chromene
CID 53379723
(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
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
6,18-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
Sorocein A
CID 6443653
Kuwanol A
CID 123421787
9,9'-Bixanthene
CID 231107

Frequently Asked Questions

What is the IUPAC name of (5aR,11aR)-2,9-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
The IUPAC name of (5aR,11aR)-2,9-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene (CID 71593517) is (5aR,11aR)-2,9-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene.
What is the SMILES notation for (5aR,11aR)-2,9-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
The canonical SMILES for (5aR,11aR)-2,9-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene is COc1ccc2c(c1)C[C@@H]1C(/C=C/c3ccc(C)cc3)c3cc(OC)ccc3O[C@]1(c1ccc(C)cc1)O2.
What is the InChIKey of (5aR,11aR)-2,9-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
The InChIKey is FVGGPVJCQAFIMD-HRTPURSESA-N. The full InChI is InChI=1S/C34H32O4/c1-22-5-9-24(10-6-22)11-16-29-30-21-28(36-4)15-18-33(30)38-34(26-12-7-23(2)8-13-26)31(29)20-25-19-27(35-3)14-17-32(25)37-34/h5-19,21,29,31H,20H2,1-4H3/b16-11+/t29?,31-,34+/m1/s1.
What are the key properties of (5aR,11aR)-2,9-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
(5aR,11aR)-2,9-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene has a molecular weight of 504.63 g/mol, XLogP of 7.61, 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-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene is sourced from PubChem (CID 71593517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).