(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde

C18H18O6 — CID 10496641

IUPAC(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde
SMILESCOc1cc([C@@H]2Oc3c(OC)cc(C=O)cc3[C@H]2CO)ccc1O
InChIInChI=1S/C18H18O6/c1-22-15-7-11(3-4-14(15)21)17-13(9-20)12-5-10(8-19)6-16(23-2)18(12)24-17/h3-8,13,17,20-21H,9H2,1-2H3/t13-,17+/m1/s1
InChIKeyFHRVWMUANLCTEE-DYVFJYSZSA-N
MW330.34 g/mol
LogP2.43
Rot. Bonds5

About (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde

(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde (PubChem CID 10496641) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde
PubChem CID10496641
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde
SMILESCOc1cc([C@@H]2Oc3c(OC)cc(C=O)cc3[C@H]2CO)ccc1O
InChIInChI=1S/C18H18O6/c1-22-15-7-11(3-4-14(15)21)17-13(9-20)12-5-10(8-19)6-16(23-2)18(12)24-17/h3-8,13,17,20-21H,9H2,1-2H3/t13-,17+/m1/s1
InChIKeyFHRVWMUANLCTEE-DYVFJYSZSA-N
XLogP2.43
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde?
The IUPAC name of (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde (CID 10496641) is (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde.
What is the SMILES notation for (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde?
The canonical SMILES for (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde is COc1cc([C@@H]2Oc3c(OC)cc(C=O)cc3[C@H]2CO)ccc1O.
What is the InChIKey of (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde?
The InChIKey is FHRVWMUANLCTEE-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H18O6/c1-22-15-7-11(3-4-14(15)21)17-13(9-20)12-5-10(8-19)6-16(23-2)18(12)24-17/h3-8,13,17,20-21H,9H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde?
(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde has a molecular weight of 330.34 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde is sourced from PubChem (CID 10496641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).