7,9-dihydroxy-4-(2-hydroxypropyl)-8-methoxy-4,5-dihydro-1H-3-benzoxocine-2,6-dione

C15H18O7 — CID 139587266

IUPAC7,9-dihydroxy-4-(2-hydroxypropyl)-8-methoxy-4,5-dihydro-1H-3-benzoxocine-2,6-dione
SMILESCOc1c(O)cc2c(c1O)C(=O)CC(CC(C)O)OC(=O)C2
InChIInChI=1S/C15H18O7/c1-7(16)3-9-6-10(17)13-8(5-12(19)22-9)4-11(18)15(21-2)14(13)20/h4,7,9,16,18,20H,3,5-6H2,1-2H3
InChIKeyOEGGHLYZTCPVMW-UHFFFAOYSA-N
MW310.30 g/mol
LogP0.92
Rot. Bonds3

About 7,9-dihydroxy-4-(2-hydroxypropyl)-8-methoxy-4,5-dihydro-1H-3-benzoxocine-2,6-dione

7,9-dihydroxy-4-(2-hydroxypropyl)-8-methoxy-4,5-dihydro-1H-3-benzoxocine-2,6-dione (PubChem CID 139587266) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is 7,9-dihydroxy-4-(2-hydroxypropyl)-8-methoxy-4,5-dihydro-1H-3-benzoxocine-2,6-dione.

Molecular Properties

Compound Name7,9-dihydroxy-4-(2-hydroxypropyl)-8-methoxy-4,5-dihydro-1H-3-benzoxocine-2,6-dione
PubChem CID139587266
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name7,9-dihydroxy-4-(2-hydroxypropyl)-8-methoxy-4,5-dihydro-1H-3-benzoxocine-2,6-dione
SMILESCOc1c(O)cc2c(c1O)C(=O)CC(CC(C)O)OC(=O)C2
InChIInChI=1S/C15H18O7/c1-7(16)3-9-6-10(17)13-8(5-12(19)22-9)4-11(18)15(21-2)14(13)20/h4,7,9,16,18,20H,3,5-6H2,1-2H3
InChIKeyOEGGHLYZTCPVMW-UHFFFAOYSA-N
XLogP0.92
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7,9-dihydroxy-4-(2-hydroxypropyl)-8-methoxy-4,5-dihydro-1H-3-benzoxocine-2,6-dione with MolForge

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Related Compounds

(4S)-9,11-dihydroxy-4-[(2S)-2-hydroxypropyl]-4,5,6,7-tetrahydro-1H-3-benzoxecine-2,8-dione
CID 156581559
(3S,4S)-3,4,6,8-tetrahydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 132512649
5,7-dihydroxy-6-methoxy-3H-2-benzofuran-1-one
CID 102295970
8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one
CID 73088469
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 56850105
5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
CID 42608015
(2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 15895373
(9R,10S)-4,14,15-trimethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,5,16-triol
CID 46832246
5-hydroxy-8-[(2-hydroxy-5-methoxyphenyl)methyl]-6,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 12041830
(2R)-5-hydroxy-8-[(2-hydroxy-5-methoxyphenyl)methyl]-6,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 162922021
2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 162788462
(2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 162788463

Frequently Asked Questions

What is the IUPAC name of 7,9-dihydroxy-4-(2-hydroxypropyl)-8-methoxy-4,5-dihydro-1H-3-benzoxocine-2,6-dione?
The IUPAC name of 7,9-dihydroxy-4-(2-hydroxypropyl)-8-methoxy-4,5-dihydro-1H-3-benzoxocine-2,6-dione (CID 139587266) is 7,9-dihydroxy-4-(2-hydroxypropyl)-8-methoxy-4,5-dihydro-1H-3-benzoxocine-2,6-dione.
What is the SMILES notation for 7,9-dihydroxy-4-(2-hydroxypropyl)-8-methoxy-4,5-dihydro-1H-3-benzoxocine-2,6-dione?
The canonical SMILES for 7,9-dihydroxy-4-(2-hydroxypropyl)-8-methoxy-4,5-dihydro-1H-3-benzoxocine-2,6-dione is COc1c(O)cc2c(c1O)C(=O)CC(CC(C)O)OC(=O)C2.
What is the InChIKey of 7,9-dihydroxy-4-(2-hydroxypropyl)-8-methoxy-4,5-dihydro-1H-3-benzoxocine-2,6-dione?
The InChIKey is OEGGHLYZTCPVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7/c1-7(16)3-9-6-10(17)13-8(5-12(19)22-9)4-11(18)15(21-2)14(13)20/h4,7,9,16,18,20H,3,5-6H2,1-2H3.
What are the key properties of 7,9-dihydroxy-4-(2-hydroxypropyl)-8-methoxy-4,5-dihydro-1H-3-benzoxocine-2,6-dione?
7,9-dihydroxy-4-(2-hydroxypropyl)-8-methoxy-4,5-dihydro-1H-3-benzoxocine-2,6-dione has a molecular weight of 310.30 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dihydroxy-4-(2-hydroxypropyl)-8-methoxy-4,5-dihydro-1H-3-benzoxocine-2,6-dione is sourced from PubChem (CID 139587266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).