(6aS,11aS,11bS)-6a,11b-dihydroxy-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one

C21H22O6 — CID 162999851

IUPAC(6aS,11aS,11bS)-6a,11b-dihydroxy-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one
SMILESCOc1ccc2c(c1CC=C(C)C)O[C@@H]1[C@@]3(O)C=CC(=O)C=C3OC[C@@]21O
InChIInChI=1S/C21H22O6/c1-12(2)4-5-14-16(25-3)7-6-15-18(14)27-19-20(23)9-8-13(22)10-17(20)26-11-21(15,19)24/h4,6-10,19,23-24H,5,11H2,1-3H3/t19-,20-,21-/m1/s1
InChIKeyXDJKLTBEDCQEBP-NJDAHSKKSA-N
MW370.40 g/mol
LogP1.94
Rot. Bonds3

About (6aS,11aS,11bS)-6a,11b-dihydroxy-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one

(6aS,11aS,11bS)-6a,11b-dihydroxy-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one (PubChem CID 162999851) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (6aS,11aS,11bS)-6a,11b-dihydroxy-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one.

Molecular Properties

Compound Name(6aS,11aS,11bS)-6a,11b-dihydroxy-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one
PubChem CID162999851
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(6aS,11aS,11bS)-6a,11b-dihydroxy-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one
SMILESCOc1ccc2c(c1CC=C(C)C)O[C@@H]1[C@@]3(O)C=CC(=O)C=C3OC[C@@]21O
InChIInChI=1S/C21H22O6/c1-12(2)4-5-14-16(25-3)7-6-15-18(14)27-19-20(23)9-8-13(22)10-17(20)26-11-21(15,19)24/h4,6-10,19,23-24H,5,11H2,1-3H3/t19-,20-,21-/m1/s1
InChIKeyXDJKLTBEDCQEBP-NJDAHSKKSA-N
XLogP1.94
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6aS,11aS,11bS)-6a,11b-dihydroxy-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one with MolForge

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Related Compounds

(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
(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
3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one
CID 11494753
(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
(6aR,11aR)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
CID 163020715
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608077
(6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
CID 163020714
1,3-dimethoxy-2-(3-methylbut-2-enyl)benzene
CID 54284542
(2S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608075
7-hydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 56681260

Frequently Asked Questions

What is the IUPAC name of (6aS,11aS,11bS)-6a,11b-dihydroxy-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one?
The IUPAC name of (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) is (6aS,11aS,11bS)-6a,11b-dihydroxy-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one.
What is the SMILES notation for (6aS,11aS,11bS)-6a,11b-dihydroxy-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one?
The canonical SMILES for (6aS,11aS,11bS)-6a,11b-dihydroxy-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one is COc1ccc2c(c1CC=C(C)C)O[C@@H]1[C@@]3(O)C=CC(=O)C=C3OC[C@@]21O.
What is the InChIKey of (6aS,11aS,11bS)-6a,11b-dihydroxy-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one?
The InChIKey is XDJKLTBEDCQEBP-NJDAHSKKSA-N. The full InChI is InChI=1S/C21H22O6/c1-12(2)4-5-14-16(25-3)7-6-15-18(14)27-19-20(23)9-8-13(22)10-17(20)26-11-21(15,19)24/h4,6-10,19,23-24H,5,11H2,1-3H3/t19-,20-,21-/m1/s1.
What are the key properties of (6aS,11aS,11bS)-6a,11b-dihydroxy-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one?
(6aS,11aS,11bS)-6a,11b-dihydroxy-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one has a molecular weight of 370.40 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,11aS,11bS)-6a,11b-dihydroxy-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one is sourced from PubChem (CID 162999851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).