(2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid

C27H26O7 — CID 11102609

IUPAC(2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCOc1ccc([C@@H]2c3cc(OC(C)C)ccc3O[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIInChI=1S/C27H26O7/c1-15(2)33-19-9-11-21-20(13-19)24(16-4-7-18(30-3)8-5-16)25(27(28)29)26(34-21)17-6-10-22-23(12-17)32-14-31-22/h4-13,15,24-26H,14H2,1-3H3,(H,28,29)/t24-,25+,26-/m1/s1
InChIKeyLXUQPMZLEMKTGW-UODIDJSMSA-N
MW462.50 g/mol
LogP5.18
Rot. Bonds6

About (2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid

(2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 11102609) has the molecular formula C27H26O7 and a molecular weight of 462.50 g/mol. Its IUPAC name is (2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID11102609
Molecular FormulaC27H26O7
Molecular Weight462.50 g/mol
Exact Mass462.17
IUPAC Name(2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCOc1ccc([C@@H]2c3cc(OC(C)C)ccc3O[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIInChI=1S/C27H26O7/c1-15(2)33-19-9-11-21-20(13-19)24(16-4-7-18(30-3)8-5-16)25(27(28)29)26(34-21)17-6-10-22-23(12-17)32-14-31-22/h4-13,15,24-26H,14H2,1-3H3,(H,28,29)/t24-,25+,26-/m1/s1
InChIKeyLXUQPMZLEMKTGW-UODIDJSMSA-N
XLogP5.18
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 11102609) is (2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid is COc1ccc([C@@H]2c3cc(OC(C)C)ccc3O[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is LXUQPMZLEMKTGW-UODIDJSMSA-N. The full InChI is InChI=1S/C27H26O7/c1-15(2)33-19-9-11-21-20(13-19)24(16-4-7-18(30-3)8-5-16)25(27(28)29)26(34-21)17-6-10-22-23(12-17)32-14-31-22/h4-13,15,24-26H,14H2,1-3H3,(H,28,29)/t24-,25+,26-/m1/s1.
What are the key properties of (2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid?
(2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 462.50 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11102609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).