(7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde

C14H16O5 — CID 142963218

IUPAC(7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde
SMILESCOCC1C(O)c2cc3c(cc2C[C@H]1C=O)OCO3
InChIInChI=1S/C14H16O5/c1-17-6-11-9(5-15)2-8-3-12-13(19-7-18-12)4-10(8)14(11)16/h3-5,9,11,14,16H,2,6-7H2,1H3/t9-,11?,14?/m0/s1
InChIKeyYLMIQJVKKIULEW-VOIZVOFFSA-N
MW264.28 g/mol
LogP1.08
Rot. Bonds3

About (7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde

(7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde (PubChem CID 142963218) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde.

Molecular Properties

Compound Name(7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde
PubChem CID142963218
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde
SMILESCOCC1C(O)c2cc3c(cc2C[C@H]1C=O)OCO3
InChIInChI=1S/C14H16O5/c1-17-6-11-9(5-15)2-8-3-12-13(19-7-18-12)4-10(8)14(11)16/h3-5,9,11,14,16H,2,6-7H2,1H3/t9-,11?,14?/m0/s1
InChIKeyYLMIQJVKKIULEW-VOIZVOFFSA-N
XLogP1.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde
CID 126603546
(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
CID 101241675
[(6R,7R)-7-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-yl]methanol
CID 171383652
dimethyl (10R)-4,6-dioxatetracyclo[7.4.0.03,7.010,13]trideca-1,3(7),8-triene-11,12-dicarboxylate
CID 70986389
(Z)-2-amino-3-(N-amino-4-methoxyanilino)-N-[6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]prop-2-enamide
CID 145365669
(5R,6S,7R,8R)-6,7-bis(hydroxymethyl)-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
CID 10549937
N-[(7S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]-2-(phosphanylamino)acetamide
CID 89193573
(4R)-4-chloro-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene
CID 7055858
[(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate
CID 11823828
(5R,6S,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 25022072
tert-butyl (5R,6R,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 102275318
5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene
CID 19034001

Frequently Asked Questions

What is the IUPAC name of (7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde?
The IUPAC name of (7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde (CID 142963218) is (7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde.
What is the SMILES notation for (7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde?
The canonical SMILES for (7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde is COCC1C(O)c2cc3c(cc2C[C@H]1C=O)OCO3.
What is the InChIKey of (7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde?
The InChIKey is YLMIQJVKKIULEW-VOIZVOFFSA-N. The full InChI is InChI=1S/C14H16O5/c1-17-6-11-9(5-15)2-8-3-12-13(19-7-18-12)4-10(8)14(11)16/h3-5,9,11,14,16H,2,6-7H2,1H3/t9-,11?,14?/m0/s1.
What are the key properties of (7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde?
(7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde has a molecular weight of 264.28 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde is sourced from PubChem (CID 142963218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).