(6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol

C21H24O5 — CID 11462431

IUPAC(6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
SMILESCOc1ccc2c(c1CCC(C)(C)O)O[C@H]1c3ccc(O)cc3OC[C@@H]21
InChIInChI=1S/C21H24O5/c1-21(2,23)9-8-15-17(24-3)7-6-13-16-11-25-18-10-12(22)4-5-14(18)20(16)26-19(13)15/h4-7,10,16,20,22-23H,8-9,11H2,1-3H3/t16-,20-/m0/s1
InChIKeyQSWBCPQDDKJHGF-JXFKEZNVSA-N
MW356.42 g/mol
LogP3.71
Rot. Bonds4

About (6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol

(6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol (PubChem CID 11462431) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol.

Molecular Properties

Compound Name(6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
PubChem CID11462431
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
SMILESCOc1ccc2c(c1CCC(C)(C)O)O[C@H]1c3ccc(O)cc3OC[C@@H]21
InChIInChI=1S/C21H24O5/c1-21(2,23)9-8-15-17(24-3)7-6-13-16-11-25-18-10-12(22)4-5-14(18)20(16)26-19(13)15/h4-7,10,16,20,22-23H,8-9,11H2,1-3H3/t16-,20-/m0/s1
InChIKeyQSWBCPQDDKJHGF-JXFKEZNVSA-N
XLogP3.71
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(3-hydroxy-3-methylbutyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 74209469
(6aR,11aS)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 53298585
10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 5117820
7-(2-hydroxypropan-2-yl)-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaen-16-ol
CID 162954457
9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 162978049
(6aR,11aS)-10-[(2S)-2-hydroxy-3-methylbut-3-enyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 162986399
8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 56663805
(1R,12R)-16-methoxy-6,8,11,19-tetraoxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene
CID 162958693
CID 163865661
CID 163865661
(1R,13R)-17-methoxy-6-prop-1-en-2-yl-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,8,14(19),15,17-hexaen-18-ol
CID 10871871
(1R,6R,13R)-17-methoxy-6-prop-1-en-2-yl-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,8,14(19),15,17-hexaen-18-ol
CID 46939889
17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol
CID 75227278

Frequently Asked Questions

What is the IUPAC name of (6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol?
The IUPAC name of (6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol (CID 11462431) is (6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol.
What is the SMILES notation for (6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol?
The canonical SMILES for (6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol is COc1ccc2c(c1CCC(C)(C)O)O[C@H]1c3ccc(O)cc3OC[C@@H]21.
What is the InChIKey of (6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol?
The InChIKey is QSWBCPQDDKJHGF-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H24O5/c1-21(2,23)9-8-15-17(24-3)7-6-13-16-11-25-18-10-12(22)4-5-14(18)20(16)26-19(13)15/h4-7,10,16,20,22-23H,8-9,11H2,1-3H3/t16-,20-/m0/s1.
What are the key properties of (6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol?
(6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol has a molecular weight of 356.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol is sourced from PubChem (CID 11462431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).