2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde

C16H14O7 — CID 91468798

IUPAC2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde
SMILESO=CC1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2CC1O
InChIInChI=1S/C16H14O7/c17-7-16(8-1-2-11(19)13(21)3-8)15(22)6-10-12(20)4-9(18)5-14(10)23-16/h1-5,7,15,18-22H,6H2
InChIKeySBUGXQOPZMQDMI-UHFFFAOYSA-N
MW318.28 g/mol
LogP0.90
Rot. Bonds2

About 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde (PubChem CID 91468798) has the molecular formula C16H14O7 and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde
PubChem CID91468798
Molecular FormulaC16H14O7
Molecular Weight318.28 g/mol
Exact Mass318.07
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde
SMILESO=CC1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2CC1O
InChIInChI=1S/C16H14O7/c17-7-16(8-1-2-11(19)13(21)3-8)15(22)6-10-12(20)4-9(18)5-14(10)23-16/h1-5,7,15,18-22H,6H2
InChIKeySBUGXQOPZMQDMI-UHFFFAOYSA-N
XLogP0.90
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde (CID 91468798) is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde is O=CC1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2CC1O.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde?
The InChIKey is SBUGXQOPZMQDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O7/c17-7-16(8-1-2-11(19)13(21)3-8)15(22)6-10-12(20)4-9(18)5-14(10)23-16/h1-5,7,15,18-22H,6H2.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde?
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde has a molecular weight of 318.28 g/mol, XLogP of 0.90, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde is sourced from PubChem (CID 91468798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).