(5aR,11aR,12S)-1,10-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene

C34H32O4 — CID 57325491

IUPAC(5aR,11aR,12S)-1,10-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene
SMILESCOc1cccc2c1C[C@@H]1[C@H](/C=C/c3ccc(C)cc3)c3c(OC)cccc3O[C@]1(c1ccc(C)cc1)O2
InChIInChI=1S/C34H32O4/c1-22-11-15-24(16-12-22)17-20-26-28-21-27-29(35-3)7-5-8-30(27)37-34(28,25-18-13-23(2)14-19-25)38-32-10-6-9-31(36-4)33(26)32/h5-20,26,28H,21H2,1-4H3/b20-17+/t26-,28+,34-/m0/s1
InChIKeySWLMVTDUCKELHN-ASYNTQCPSA-N
MW504.63 g/mol
LogP7.61
Rot. Bonds5

About (5aR,11aR,12S)-1,10-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene

(5aR,11aR,12S)-1,10-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene (PubChem CID 57325491) has the molecular formula C34H32O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is (5aR,11aR,12S)-1,10-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,12S)-1,10-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene
PubChem CID57325491
Molecular FormulaC34H32O4
Molecular Weight504.63 g/mol
Exact Mass504.23
IUPAC Name(5aR,11aR,12S)-1,10-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene
SMILESCOc1cccc2c1C[C@@H]1[C@H](/C=C/c3ccc(C)cc3)c3c(OC)cccc3O[C@]1(c1ccc(C)cc1)O2
InChIInChI=1S/C34H32O4/c1-22-11-15-24(16-12-22)17-20-26-28-21-27-29(35-3)7-5-8-30(27)37-34(28,25-18-13-23(2)14-19-25)38-32-10-6-9-31(36-4)33(26)32/h5-20,26,28H,21H2,1-4H3/b20-17+/t26-,28+,34-/m0/s1
InChIKeySWLMVTDUCKELHN-ASYNTQCPSA-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

Analyze (5aR,11aR,12S)-1,10-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,11aR,12S)-1,10-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,12S)-1,10-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene (CID 57325491) is (5aR,11aR,12S)-1,10-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,12S)-1,10-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,12S)-1,10-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene is COc1cccc2c1C[C@@H]1[C@H](/C=C/c3ccc(C)cc3)c3c(OC)cccc3O[C@]1(c1ccc(C)cc1)O2.
What is the InChIKey of (5aR,11aR,12S)-1,10-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
The InChIKey is SWLMVTDUCKELHN-ASYNTQCPSA-N. The full InChI is InChI=1S/C34H32O4/c1-22-11-15-24(16-12-22)17-20-26-28-21-27-29(35-3)7-5-8-30(27)37-34(28,25-18-13-23(2)14-19-25)38-32-10-6-9-31(36-4)33(26)32/h5-20,26,28H,21H2,1-4H3/b20-17+/t26-,28+,34-/m0/s1.
What are the key properties of (5aR,11aR,12S)-1,10-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene?
(5aR,11aR,12S)-1,10-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,12S)-1,10-dimethoxy-5a-(4-methylphenyl)-12-[(E)-2-(4-methylphenyl)ethenyl]-11a,12-dihydro-11H-chromeno[2,3-b]chromene is sourced from PubChem (CID 57325491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).