(6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol

C26H30O5 — CID 162854440

IUPAC(6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol
SMILESCOc1ccc2c(c1CC=C(C)C)O[C@@H]1c3cc(CC=C(C)C)c(O)cc3OC[C@]21O
InChIInChI=1S/C26H30O5/c1-15(2)6-8-17-12-19-23(13-21(17)27)30-14-26(28)20-10-11-22(29-5)18(9-7-16(3)4)24(20)31-25(19)26/h6-7,10-13,25,27-28H,8-9,14H2,1-5H3/t25-,26+/m1/s1
InChIKeyOOAXWUFECWLVEQ-FTJBHMTQSA-N
MW422.52 g/mol
LogP5.13
Rot. Bonds5

About (6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol

(6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol (PubChem CID 162854440) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is (6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol.

Molecular Properties

Compound Name(6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol
PubChem CID162854440
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Name(6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol
SMILESCOc1ccc2c(c1CC=C(C)C)O[C@@H]1c3cc(CC=C(C)C)c(O)cc3OC[C@]21O
InChIInChI=1S/C26H30O5/c1-15(2)6-8-17-12-19-23(13-21(17)27)30-14-26(28)20-10-11-22(29-5)18(9-7-16(3)4)24(20)31-25(19)26/h6-7,10-13,25,27-28H,8-9,14H2,1-5H3/t25-,26+/m1/s1
InChIKeyOOAXWUFECWLVEQ-FTJBHMTQSA-N
XLogP5.13
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6aS,11aS)-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol
CID 10341413
(6aS,11aR)-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol
CID 163001877
(2S,10S)-6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol
CID 11133568
6-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-10-ol
CID 85410586
(6aS,11aS,11bS)-6a,11b-dihydroxy-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one
CID 162999851
(6aR,11aR)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
CID 163020715
(6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
CID 163020714
(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 163007617
(6aR,11aR)-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 10408212
9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 162978049
(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 636604
3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one
CID 11494753

Frequently Asked Questions

What is the IUPAC name of (6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol?
The IUPAC name of (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) is (6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol.
What is the SMILES notation for (6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol?
The canonical SMILES for (6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol is COc1ccc2c(c1CC=C(C)C)O[C@@H]1c3cc(CC=C(C)C)c(O)cc3OC[C@]21O.
What is the InChIKey of (6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol?
The InChIKey is OOAXWUFECWLVEQ-FTJBHMTQSA-N. The full InChI is InChI=1S/C26H30O5/c1-15(2)6-8-17-12-19-23(13-21(17)27)30-14-26(28)20-10-11-22(29-5)18(9-7-16(3)4)24(20)31-25(19)26/h6-7,10-13,25,27-28H,8-9,14H2,1-5H3/t25-,26+/m1/s1.
What are the key properties of (6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol?
(6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol has a molecular weight of 422.52 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol is sourced from PubChem (CID 162854440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).