(6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene

C27H32O4 — CID 163020714

IUPAC(6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
SMILESCOc1cc2c(cc1CC=C(C)C)[C@H]1COc3c(ccc(OC)c3CC=C(C)C)[C@H]1O2
InChIInChI=1S/C27H32O4/c1-16(2)7-9-18-13-21-22-15-30-26-19(10-8-17(3)4)23(28-5)12-11-20(26)27(22)31-25(21)14-24(18)29-6/h7-8,11-14,22,27H,9-10,15H2,1-6H3/t22-,27-/m1/s1
InChIKeyFRRIDYJLRAVGPK-AJTFRIOCSA-N
MW420.55 g/mol
LogP6.33
Rot. Bonds6

About (6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene

(6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene (PubChem CID 163020714) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is (6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene.

Molecular Properties

Compound Name(6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
PubChem CID163020714
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name(6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
SMILESCOc1cc2c(cc1CC=C(C)C)[C@H]1COc3c(ccc(OC)c3CC=C(C)C)[C@H]1O2
InChIInChI=1S/C27H32O4/c1-16(2)7-9-18-13-21-22-15-30-26-19(10-8-17(3)4)23(28-5)12-11-20(26)27(22)31-25(21)14-24(18)29-6/h7-8,11-14,22,27H,9-10,15H2,1-6H3/t22-,27-/m1/s1
InChIKeyFRRIDYJLRAVGPK-AJTFRIOCSA-N
XLogP6.33
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6aR,11aR)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
CID 163020715
9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 162978049
(6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol
CID 70698146
(6aR,11aR)-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 10408212
6,6-dimethyl-18-(3-methylbut-2-enyl)-5,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,7,9,14(19),15,17-heptaen-17-ol
CID 163067000
(1R,12R)-16,17-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene
CID 22296258
(6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol
CID 162854440
1,3-dimethoxy-2-(3-methylbut-2-enyl)benzene
CID 54284542
(6aR,11aR)-8-methyl-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 25243081
(2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol
CID 78425886
10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 5117820
(2R,3S,4R,5R,6S)-2-[[(6aS,11aS)-4-hydroxy-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162930691

Frequently Asked Questions

What is the IUPAC name of (6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene?
The IUPAC name of (6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene (CID 163020714) is (6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene.
What is the SMILES notation for (6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene?
The canonical SMILES for (6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene is COc1cc2c(cc1CC=C(C)C)[C@H]1COc3c(ccc(OC)c3CC=C(C)C)[C@H]1O2.
What is the InChIKey of (6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene?
The InChIKey is FRRIDYJLRAVGPK-AJTFRIOCSA-N. The full InChI is InChI=1S/C27H32O4/c1-16(2)7-9-18-13-21-22-15-30-26-19(10-8-17(3)4)23(28-5)12-11-20(26)27(22)31-25(21)14-24(18)29-6/h7-8,11-14,22,27H,9-10,15H2,1-6H3/t22-,27-/m1/s1.
What are the key properties of (6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene?
(6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene has a molecular weight of 420.55 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene is sourced from PubChem (CID 163020714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).