(4R)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid

C21H20O7 — CID 163969431

IUPAC(4R)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESO=C(O)C1=C[C@H](c2ccc3c(c2)OCO3)CC(OCc2ccc(CO)cc2)O1
InChIInChI=1S/C21H20O7/c22-10-13-1-3-14(4-2-13)11-25-20-9-16(8-19(28-20)21(23)24)15-5-6-17-18(7-15)27-12-26-17/h1-8,16,20,22H,9-12H2,(H,23,24)/t16-,20?/m0/s1
InChIKeySORNSPZDFYQECA-DJZRFWRSSA-N
MW384.38 g/mol
LogP2.92
Rot. Bonds6

About (4R)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid

(4R)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 163969431) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is (4R)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID163969431
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name(4R)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESO=C(O)C1=C[C@H](c2ccc3c(c2)OCO3)CC(OCc2ccc(CO)cc2)O1
InChIInChI=1S/C21H20O7/c22-10-13-1-3-14(4-2-13)11-25-20-9-16(8-19(28-20)21(23)24)15-5-6-17-18(7-15)27-12-26-17/h1-8,16,20,22H,9-12H2,(H,23,24)/t16-,20?/m0/s1
InChIKeySORNSPZDFYQECA-DJZRFWRSSA-N
XLogP2.92
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 163969431) is (4R)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (4R)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (4R)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid is O=C(O)C1=C[C@H](c2ccc3c(c2)OCO3)CC(OCc2ccc(CO)cc2)O1.
What is the InChIKey of (4R)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is SORNSPZDFYQECA-DJZRFWRSSA-N. The full InChI is InChI=1S/C21H20O7/c22-10-13-1-3-14(4-2-13)11-25-20-9-16(8-19(28-20)21(23)24)15-5-6-17-18(7-15)27-12-26-17/h1-8,16,20,22H,9-12H2,(H,23,24)/t16-,20?/m0/s1.
What are the key properties of (4R)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(4R)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 384.38 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 163969431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).