2-(1,3-benzodioxol-5-yl)-4-(cyclohexylmethyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid

C27H30O6 — CID 11015826

IUPAC2-(1,3-benzodioxol-5-yl)-4-(cyclohexylmethyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
SMILESCC(C)Oc1ccc2c(c1)C(CC1CCCCC1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C27H30O6/c1-16(2)32-19-9-11-22-20(14-19)21(12-17-6-4-3-5-7-17)25(27(28)29)26(33-22)18-8-10-23-24(13-18)31-15-30-23/h8-11,13-14,16-17,26H,3-7,12,15H2,1-2H3,(H,28,29)
InChIKeyXYTVOWUHDSVFDD-UHFFFAOYSA-N
MW450.53 g/mol
LogP6.14
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-4-(cyclohexylmethyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid

2-(1,3-benzodioxol-5-yl)-4-(cyclohexylmethyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid (PubChem CID 11015826) has the molecular formula C27H30O6 and a molecular weight of 450.53 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-(cyclohexylmethyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-(cyclohexylmethyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
PubChem CID11015826
Molecular FormulaC27H30O6
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-(cyclohexylmethyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
SMILESCC(C)Oc1ccc2c(c1)C(CC1CCCCC1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C27H30O6/c1-16(2)32-19-9-11-22-20(14-19)21(12-17-6-4-3-5-7-17)25(27(28)29)26(33-22)18-8-10-23-24(13-18)31-15-30-23/h8-11,13-14,16-17,26H,3-7,12,15H2,1-2H3,(H,28,29)
InChIKeyXYTVOWUHDSVFDD-UHFFFAOYSA-N
XLogP6.14
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(cyclohexylmethyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(cyclohexylmethyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid (CID 11015826) is 2-(1,3-benzodioxol-5-yl)-4-(cyclohexylmethyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-(cyclohexylmethyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-(cyclohexylmethyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid is CC(C)Oc1ccc2c(c1)C(CC1CCCCC1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-(cyclohexylmethyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
The InChIKey is XYTVOWUHDSVFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O6/c1-16(2)32-19-9-11-22-20(14-19)21(12-17-6-4-3-5-7-17)25(27(28)29)26(33-22)18-8-10-23-24(13-18)31-15-30-23/h8-11,13-14,16-17,26H,3-7,12,15H2,1-2H3,(H,28,29).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-(cyclohexylmethyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-4-(cyclohexylmethyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid has a molecular weight of 450.53 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-(cyclohexylmethyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11015826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).