8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol

C16H16O5 — CID 131750845

IUPAC8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol
SMILESCOc1cc(-c2c(O)c(O)cc3c2COCC3)ccc1O
InChIInChI=1S/C16H16O5/c1-20-14-7-10(2-3-12(14)17)15-11-8-21-5-4-9(11)6-13(18)16(15)19/h2-3,6-7,17-19H,4-5,8H2,1H3
InChIKeyNTXDKLARYKJXCA-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.55
Rot. Bonds2

About 8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol

8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol (PubChem CID 131750845) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol.

Molecular Properties

Compound Name8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol
PubChem CID131750845
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol
SMILESCOc1cc(-c2c(O)c(O)cc3c2COCC3)ccc1O
InChIInChI=1S/C16H16O5/c1-20-14-7-10(2-3-12(14)17)15-11-8-21-5-4-9(11)6-13(18)16(15)19/h2-3,6-7,17-19H,4-5,8H2,1H3
InChIKeyNTXDKLARYKJXCA-UHFFFAOYSA-N
XLogP2.55
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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9,10,11-trimethoxy-5,7-dihydrobenzo[d][2]benzoxepine-2,3,4-triol
CID 143698506
4-(3,5-dimethylphenyl)-2-methoxyphenol
CID 53220752
5-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxybenzene-1,2-diol
CID 163028163
4-(4-fluoro-3-methylphenyl)-2-methoxyphenol
CID 53220783
9-(3,4-dimethoxyphenyl)-4-hydroxy-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 10500931
2-methoxy-4-(oxolan-2-yl)phenol
CID 70616633
1,2,3,11-tetramethoxy-5,7-dihydrobenzo[d][2]benzoxepin-10-ol
CID 50916827
2-methoxy-4-(2,2,5-trimethylimidazol-4-yl)phenol
CID 136807960
2-methoxy-4-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]phenol
CID 136816819
6-methoxy-8-phenyl-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 153406501

Frequently Asked Questions

What is the IUPAC name of 8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol?
The IUPAC name of 8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol (CID 131750845) is 8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol.
What is the SMILES notation for 8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol?
The canonical SMILES for 8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol is COc1cc(-c2c(O)c(O)cc3c2COCC3)ccc1O.
What is the InChIKey of 8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol?
The InChIKey is NTXDKLARYKJXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-20-14-7-10(2-3-12(14)17)15-11-8-21-5-4-9(11)6-13(18)16(15)19/h2-3,6-7,17-19H,4-5,8H2,1H3.
What are the key properties of 8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol?
8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol has a molecular weight of 288.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-1H-isochromene-6,7-diol is sourced from PubChem (CID 131750845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).