benzene-1,2-diol;ethane;4,6,8-trihydroxy-3,4-dihydro-2H-1-benzoxepin-5-one

C18H22O7 — CID 142337135

IUPACbenzene-1,2-diol;ethane;4,6,8-trihydroxy-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCC.O=C1c2c(O)cc(O)cc2OCCC1O.Oc1ccccc1O
InChIInChI=1S/C10H10O5.C6H6O2.C2H6/c11-5-3-7(13)9-8(4-5)15-2-1-6(12)10(9)14;7-5-3-1-2-4-6(5)8;1-2/h3-4,6,11-13H,1-2H2;1-4,7-8H;1-2H3
InChIKeyODIPQOAINCKVON-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.55
Rot. Bonds

About benzene-1,2-diol;ethane;4,6,8-trihydroxy-3,4-dihydro-2H-1-benzoxepin-5-one

benzene-1,2-diol;ethane;4,6,8-trihydroxy-3,4-dihydro-2H-1-benzoxepin-5-one (PubChem CID 142337135) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is benzene-1,2-diol;ethane;4,6,8-trihydroxy-3,4-dihydro-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Namebenzene-1,2-diol;ethane;4,6,8-trihydroxy-3,4-dihydro-2H-1-benzoxepin-5-one
PubChem CID142337135
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Namebenzene-1,2-diol;ethane;4,6,8-trihydroxy-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCC.O=C1c2c(O)cc(O)cc2OCCC1O.Oc1ccccc1O
InChIInChI=1S/C10H10O5.C6H6O2.C2H6/c11-5-3-7(13)9-8(4-5)15-2-1-6(12)10(9)14;7-5-3-1-2-4-6(5)8;1-2/h3-4,6,11-13H,1-2H2;1-4,7-8H;1-2H3
InChIKeyODIPQOAINCKVON-UHFFFAOYSA-N
XLogP2.55
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol;ethane;4,6,8-trihydroxy-3,4-dihydro-2H-1-benzoxepin-5-one?
The IUPAC name of benzene-1,2-diol;ethane;4,6,8-trihydroxy-3,4-dihydro-2H-1-benzoxepin-5-one (CID 142337135) is benzene-1,2-diol;ethane;4,6,8-trihydroxy-3,4-dihydro-2H-1-benzoxepin-5-one.
What is the SMILES notation for benzene-1,2-diol;ethane;4,6,8-trihydroxy-3,4-dihydro-2H-1-benzoxepin-5-one?
The canonical SMILES for benzene-1,2-diol;ethane;4,6,8-trihydroxy-3,4-dihydro-2H-1-benzoxepin-5-one is CC.O=C1c2c(O)cc(O)cc2OCCC1O.Oc1ccccc1O.
What is the InChIKey of benzene-1,2-diol;ethane;4,6,8-trihydroxy-3,4-dihydro-2H-1-benzoxepin-5-one?
The InChIKey is ODIPQOAINCKVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5.C6H6O2.C2H6/c11-5-3-7(13)9-8(4-5)15-2-1-6(12)10(9)14;7-5-3-1-2-4-6(5)8;1-2/h3-4,6,11-13H,1-2H2;1-4,7-8H;1-2H3.
What are the key properties of benzene-1,2-diol;ethane;4,6,8-trihydroxy-3,4-dihydro-2H-1-benzoxepin-5-one?
benzene-1,2-diol;ethane;4,6,8-trihydroxy-3,4-dihydro-2H-1-benzoxepin-5-one has a molecular weight of 350.37 g/mol, XLogP of 2.55, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;ethane;4,6,8-trihydroxy-3,4-dihydro-2H-1-benzoxepin-5-one is sourced from PubChem (CID 142337135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).