1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one

C20H18O7 — CID 74177091

IUPAC1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one
SMILESCC(C)=CCc1c(O)cc2c(c1O)C(=O)C1(O)c3ccc(O)cc3OC1O2
InChIInChI=1S/C20H18O7/c1-9(2)3-5-11-13(22)8-15-16(17(11)23)18(24)20(25)12-6-4-10(21)7-14(12)26-19(20)27-15/h3-4,6-8,19,21-23,25H,5H2,1-2H3
InChIKeyBGGHUJKZYHZOPN-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.49
Rot. Bonds2

About 1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one

1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one (PubChem CID 74177091) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is 1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one.

Molecular Properties

Compound Name1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one
PubChem CID74177091
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one
SMILESCC(C)=CCc1c(O)cc2c(c1O)C(=O)C1(O)c3ccc(O)cc3OC1O2
InChIInChI=1S/C20H18O7/c1-9(2)3-5-11-13(22)8-15-16(17(11)23)18(24)20(25)12-6-4-10(21)7-14(12)26-19(20)27-15/h3-4,6-8,19,21-23,25H,5H2,1-2H3
InChIKeyBGGHUJKZYHZOPN-UHFFFAOYSA-N
XLogP2.49
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one
CID 51542656
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 71473351
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 14540008
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 54494857
(3R,11S)-7,11,14-trihydroxy-18,18-dimethyl-3,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one
CID 101098713
(3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one
CID 162901764
(2R)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 38351424
4-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
CID 162915335
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 5275227
2-[3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxyphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 72954473
1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 101110303
1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 26250237

Frequently Asked Questions

What is the IUPAC name of 1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one?
The IUPAC name of 1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one (CID 74177091) is 1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one.
What is the SMILES notation for 1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one?
The canonical SMILES for 1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one is CC(C)=CCc1c(O)cc2c(c1O)C(=O)C1(O)c3ccc(O)cc3OC1O2.
What is the InChIKey of 1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one?
The InChIKey is BGGHUJKZYHZOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7/c1-9(2)3-5-11-13(22)8-15-16(17(11)23)18(24)20(25)12-6-4-10(21)7-14(12)26-19(20)27-15/h3-4,6-8,19,21-23,25H,5H2,1-2H3.
What are the key properties of 1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one?
1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one has a molecular weight of 370.36 g/mol, XLogP of 2.49, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one is sourced from PubChem (CID 74177091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).