(6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol

C22H24O5 — CID 70698146

IUPAC(6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol
SMILESCOc1cc2c(c(OC)c1CC=C(C)C)[C@@H]1Oc3cc(O)ccc3[C@@H]1CO2
InChIInChI=1S/C22H24O5/c1-12(2)5-7-15-17(24-3)10-19-20(21(15)25-4)22-16(11-26-19)14-8-6-13(23)9-18(14)27-22/h5-6,8-10,16,22-23H,7,11H2,1-4H3/t16-,22+/m0/s1
InChIKeyZCGOJWAIXQAUMW-KSFYIVLOSA-N
MW368.43 g/mol
LogP4.53
Rot. Bonds4

About (6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol

(6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol (PubChem CID 70698146) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is (6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol.

Molecular Properties

Compound Name(6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol
PubChem CID70698146
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name(6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol
SMILESCOc1cc2c(c(OC)c1CC=C(C)C)[C@@H]1Oc3cc(O)ccc3[C@@H]1CO2
InChIInChI=1S/C22H24O5/c1-12(2)5-7-15-17(24-3)10-19-20(21(15)25-4)22-16(11-26-19)14-8-6-13(23)9-18(14)27-22/h5-6,8-10,16,22-23H,7,11H2,1-4H3/t16-,22+/m0/s1
InChIKeyZCGOJWAIXQAUMW-KSFYIVLOSA-N
XLogP4.53
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 162978049
(6aR,11aS)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 53298585
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 46232310
10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 5117820
(6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
CID 163020714
(6aR,11aR)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
CID 163020715
7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 163086665
(6aR,12aS)-9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol
CID 162915650
8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 56663805
(3R)-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162989731
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 102444397
(3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 91110852

Frequently Asked Questions

What is the IUPAC name of (6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol?
The IUPAC name of (6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol (CID 70698146) is (6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol.
What is the SMILES notation for (6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol?
The canonical SMILES for (6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol is COc1cc2c(c(OC)c1CC=C(C)C)[C@@H]1Oc3cc(O)ccc3[C@@H]1CO2.
What is the InChIKey of (6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol?
The InChIKey is ZCGOJWAIXQAUMW-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H24O5/c1-12(2)5-7-15-17(24-3)10-19-20(21(15)25-4)22-16(11-26-19)14-8-6-13(23)9-18(14)27-22/h5-6,8-10,16,22-23H,7,11H2,1-4H3/t16-,22+/m0/s1.
What are the key properties of (6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol?
(6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol has a molecular weight of 368.43 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol is sourced from PubChem (CID 70698146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).