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

C20H18O7 — CID 101110303

IUPAC1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
SMILESCC(C)=CCC12Oc3cc(O)cc(O)c3C(=O)C1(O)Oc1cc(O)ccc12
InChIInChI=1S/C20H18O7/c1-10(2)5-6-19-13-4-3-11(21)8-15(13)27-20(19,25)18(24)17-14(23)7-12(22)9-16(17)26-19/h3-5,7-9,21-23,25H,6H2,1-2H3
InChIKeyOGQOIJNXVULVKD-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.71
Rot. Bonds2

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

1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one (PubChem CID 101110303) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is 1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one.

Molecular Properties

Compound Name1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
PubChem CID101110303
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
SMILESCC(C)=CCC12Oc3cc(O)cc(O)c3C(=O)C1(O)Oc1cc(O)ccc12
InChIInChI=1S/C20H18O7/c1-10(2)5-6-19-13-4-3-11(21)8-15(13)27-20(19,25)18(24)17-14(23)7-12(22)9-16(17)26-19/h3-5,7-9,21-23,25H,6H2,1-2H3
InChIKeyOGQOIJNXVULVKD-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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

(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
(5aR,10aS)-2-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 15479639
(5aR,10aS)-2-[(1S,5S,6R)-6-(3,5-dihydroxybenzoyl)-5-[(3E,5E)-3,5-dihydroxyhepta-1,3,5-trien-2-yl]-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 174168662
(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
2-[(1S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 23641096
2-[(6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 5321099
3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one
CID 162942050
(3S)-3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one
CID 162942051
(5aR,10aR)-2-[(1R,4R,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-4-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 163031631
1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one
CID 74177091
(2S)-2-[(2,4-dihydroxyphenyl)methyl]-2,6-dihydroxy-4-methoxy-1-benzofuran-3-one
CID 162894769
(2S)-2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-1-benzofuran-3-one
CID 162907894

Frequently Asked Questions

What is the IUPAC name of 1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one?
The IUPAC name of 1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one (CID 101110303) is 1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one.
What is the SMILES notation for 1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one?
The canonical SMILES for 1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one is CC(C)=CCC12Oc3cc(O)cc(O)c3C(=O)C1(O)Oc1cc(O)ccc12.
What is the InChIKey of 1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one?
The InChIKey is OGQOIJNXVULVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7/c1-10(2)5-6-19-13-4-3-11(21)8-15(13)27-20(19,25)18(24)17-14(23)7-12(22)9-16(17)26-19/h3-5,7-9,21-23,25H,6H2,1-2H3.
What are the key properties of 1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one?
1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one has a molecular weight of 370.36 g/mol, XLogP of 2.71, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one is sourced from PubChem (CID 101110303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).