3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl]oxychromene-2-carboxylic acid

C29H32O12 — CID 7565155

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl]oxychromene-2-carboxylic acid
SMILESC[C@]1(Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C(=O)O)oc3c2)O[C@](C)(CO)[C@](C)(O)[C@@](C)(O)[C@@]1(C)O
InChIInChI=1S/C29H32O12/c1-25(14-30)26(2,34)27(3,35)28(4,36)29(5,41-25)40-16-7-8-17-19(13-16)39-23(24(32)33)21(22(17)31)15-6-9-18-20(12-15)38-11-10-37-18/h6-9,12-13,30,34-36H,10-11,14H2,1-5H3,(H,32,33)/t25-,26+,27-,28-,29+/m1/s1
InChIKeyYGFZTYGCKCRFHN-FOECPVOOSA-N
MW572.56 g/mol
LogP2.06
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl]oxychromene-2-carboxylic acid

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl]oxychromene-2-carboxylic acid (PubChem CID 7565155) has the molecular formula C29H32O12 and a molecular weight of 572.56 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl]oxychromene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl]oxychromene-2-carboxylic acid
PubChem CID7565155
Molecular FormulaC29H32O12
Molecular Weight572.56 g/mol
Exact Mass572.19
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl]oxychromene-2-carboxylic acid
SMILESC[C@]1(Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C(=O)O)oc3c2)O[C@](C)(CO)[C@](C)(O)[C@@](C)(O)[C@@]1(C)O
InChIInChI=1S/C29H32O12/c1-25(14-30)26(2,34)27(3,35)28(4,36)29(5,41-25)40-16-7-8-17-19(13-16)39-23(24(32)33)21(22(17)31)15-6-9-18-20(12-15)38-11-10-37-18/h6-9,12-13,30,34-36H,10-11,14H2,1-5H3,(H,32,33)/t25-,26+,27-,28-,29+/m1/s1
InChIKeyYGFZTYGCKCRFHN-FOECPVOOSA-N
XLogP2.06
TPSA185.35 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.56
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl]oxychromene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl]oxychromene-2-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl]oxychromene-2-carboxylic acid (CID 7565155) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl]oxychromene-2-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl]oxychromene-2-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl]oxychromene-2-carboxylic acid is C[C@]1(Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C(=O)O)oc3c2)O[C@](C)(CO)[C@](C)(O)[C@@](C)(O)[C@@]1(C)O.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl]oxychromene-2-carboxylic acid?
The InChIKey is YGFZTYGCKCRFHN-FOECPVOOSA-N. The full InChI is InChI=1S/C29H32O12/c1-25(14-30)26(2,34)27(3,35)28(4,36)29(5,41-25)40-16-7-8-17-19(13-16)39-23(24(32)33)21(22(17)31)15-6-9-18-20(12-15)38-11-10-37-18/h6-9,12-13,30,34-36H,10-11,14H2,1-5H3,(H,32,33)/t25-,26+,27-,28-,29+/m1/s1.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl]oxychromene-2-carboxylic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl]oxychromene-2-carboxylic acid has a molecular weight of 572.56 g/mol, XLogP of 2.06, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl]oxychromene-2-carboxylic acid is sourced from PubChem (CID 7565155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).