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

C27H22O8 — CID 10994373

IUPAC2,4-bis(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
SMILESCC(C)Oc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C27H22O8/c1-14(2)34-17-5-8-19-18(11-17)24(15-3-6-20-22(9-15)32-12-30-20)25(27(28)29)26(35-19)16-4-7-21-23(10-16)33-13-31-21/h3-11,14,26H,12-13H2,1-2H3,(H,28,29)
InChIKeyMNDFDHZJDKQKOP-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.95
Rot. Bonds5

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

2,4-bis(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid (PubChem CID 10994373) has the molecular formula C27H22O8 and a molecular weight of 474.47 g/mol. Its IUPAC name is 2,4-bis(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name2,4-bis(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
PubChem CID10994373
Molecular FormulaC27H22O8
Molecular Weight474.47 g/mol
Exact Mass474.13
IUPAC Name2,4-bis(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
SMILESCC(C)Oc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C27H22O8/c1-14(2)34-17-5-8-19-18(11-17)24(15-3-6-20-22(9-15)32-12-30-20)25(27(28)29)26(35-19)16-4-7-21-23(10-16)33-13-31-21/h3-11,14,26H,12-13H2,1-2H3,(H,28,29)
InChIKeyMNDFDHZJDKQKOP-UHFFFAOYSA-N
XLogP4.95
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 100492
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CID 3035544
Cleistanthin A
CID 4485134
(-)-Maackiain-3-O-glucosyl-6''-O-malonate
CID 23724669
PD-155080
CID 11742628
Cleistanthin
CID 44563408
4'-O-Acetylpatentiflorin B
CID 11284483
3,3'-[(2H-1,3-Benzodioxol-5-yl)methylene]bis(4-hydroxy-2H-1-benzopyran-2-one)
CID 54688868
2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(4-methoxy-phenyl)-2H-chromene-3-carboxylic acid
CID 9825494
2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(5-methyl-thiophen-2-yl)-2H-chromene-3-carboxylic acid
CID 9868379
CI 1020
CID 9870830
2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
CID 9933950

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
The IUPAC name of 2,4-bis(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid (CID 10994373) is 2,4-bis(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 2,4-bis(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
The canonical SMILES for 2,4-bis(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid is CC(C)Oc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2.
What is the InChIKey of 2,4-bis(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
The InChIKey is MNDFDHZJDKQKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O8/c1-14(2)34-17-5-8-19-18(11-17)24(15-3-6-20-22(9-15)32-12-30-20)25(27(28)29)26(35-19)16-4-7-21-23(10-16)33-13-31-21/h3-11,14,26H,12-13H2,1-2H3,(H,28,29).
What are the key properties of 2,4-bis(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
2,4-bis(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid has a molecular weight of 474.47 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 10994373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).