(3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde

C19H16O7 — CID 637458

IUPAC(3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde
SMILESCc1c(O)c(C=O)c2c(c1O)C(=O)[C@H](Cc1ccc3c(c1)OCO3)CO2
InChIInChI=1S/C19H16O7/c1-9-16(21)12(6-20)19-15(17(9)22)18(23)11(7-24-19)4-10-2-3-13-14(5-10)26-8-25-13/h2-3,5-6,11,21-22H,4,7-8H2,1H3/t11-/m1/s1
InChIKeyAQUXTCZWTTUERG-LLVKDONJSA-N
MW356.33 g/mol
LogP2.38
Rot. Bonds3

About (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde

(3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde (PubChem CID 637458) has the molecular formula C19H16O7 and a molecular weight of 356.33 g/mol. Its IUPAC name is (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde.

Molecular Properties

Compound Name(3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde
PubChem CID637458
Molecular FormulaC19H16O7
Molecular Weight356.33 g/mol
Exact Mass356.09
IUPAC Name(3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde
SMILESCc1c(O)c(C=O)c2c(c1O)C(=O)[C@H](Cc1ccc3c(c1)OCO3)CO2
InChIInChI=1S/C19H16O7/c1-9-16(21)12(6-20)19-15(17(9)22)18(23)11(7-24-19)4-10-2-3-13-14(5-10)26-8-25-13/h2-3,5-6,11,21-22H,4,7-8H2,1H3/t11-/m1/s1
InChIKeyAQUXTCZWTTUERG-LLVKDONJSA-N
XLogP2.38
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-6-methyl-2,3-dihydrochromen-4-one
CID 46195373
7-[(4-hydroxy-3-methoxyphenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-h]chromen-6-one
CID 44814526
5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,3-dihydrochromen-4-one
CID 14427389
(3S)-3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one
CID 124804406
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168
(3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 14159176
(3R)-5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one
CID 162921322
(3R)-5,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one
CID 102029338
3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione
CID 82159047
(3R)-5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7,8-dimethoxy-2,3-dihydrochromen-4-one
CID 638293
(3E,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
CID 162909511
5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 584644

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde?
The IUPAC name of (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde (CID 637458) is (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde.
What is the SMILES notation for (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde?
The canonical SMILES for (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde is Cc1c(O)c(C=O)c2c(c1O)C(=O)[C@H](Cc1ccc3c(c1)OCO3)CO2.
What is the InChIKey of (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde?
The InChIKey is AQUXTCZWTTUERG-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16O7/c1-9-16(21)12(6-20)19-15(17(9)22)18(23)11(7-24-19)4-10-2-3-13-14(5-10)26-8-25-13/h2-3,5-6,11,21-22H,4,7-8H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde?
(3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde has a molecular weight of 356.33 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde is sourced from PubChem (CID 637458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).