2-[(7-chloro-1,3-benzodioxol-5-yl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C20H15ClO10 — CID 71827313

IUPAC2-[(7-chloro-1,3-benzodioxol-5-yl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C(c2cc(Cl)c3c(c2)OCO3)c2oc(CO)cc(=O)c2O)c1O
InChIInChI=1S/C20H15ClO10/c21-11-1-8(2-14-18(11)29-7-28-14)15(19-16(26)12(24)3-9(5-22)30-19)20-17(27)13(25)4-10(6-23)31-20/h1-4,15,22-23,26-27H,5-7H2
InChIKeyPAZAKRHAZNYQHO-UHFFFAOYSA-N
MW450.78 g/mol
LogP1.55
Rot. Bonds5

About 2-[(7-chloro-1,3-benzodioxol-5-yl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[(7-chloro-1,3-benzodioxol-5-yl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 71827313) has the molecular formula C20H15ClO10 and a molecular weight of 450.78 g/mol. Its IUPAC name is 2-[(7-chloro-1,3-benzodioxol-5-yl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[(7-chloro-1,3-benzodioxol-5-yl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID71827313
Molecular FormulaC20H15ClO10
Molecular Weight450.78 g/mol
Exact Mass450.04
IUPAC Name2-[(7-chloro-1,3-benzodioxol-5-yl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C(c2cc(Cl)c3c(c2)OCO3)c2oc(CO)cc(=O)c2O)c1O
InChIInChI=1S/C20H15ClO10/c21-11-1-8(2-14-18(11)29-7-28-14)15(19-16(26)12(24)3-9(5-22)30-19)20-17(27)13(25)4-10(6-23)31-20/h1-4,15,22-23,26-27H,5-7H2
InChIKeyPAZAKRHAZNYQHO-UHFFFAOYSA-N
XLogP1.55
TPSA159.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.78
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(7-chloro-1,3-benzodioxol-5-yl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one with MolForge

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Related Compounds

2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 3834914
2-[(2-chlorophenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 71825762
2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 71825754
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523
6-chloro-4-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671071
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol
CID 61050392
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
CID 43803679
1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol
CID 65151134
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
CID 61056354

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 71827313) is 2-[(7-chloro-1,3-benzodioxol-5-yl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[(7-chloro-1,3-benzodioxol-5-yl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[(7-chloro-1,3-benzodioxol-5-yl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(C(c2cc(Cl)c3c(c2)OCO3)c2oc(CO)cc(=O)c2O)c1O.
What is the InChIKey of 2-[(7-chloro-1,3-benzodioxol-5-yl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is PAZAKRHAZNYQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClO10/c21-11-1-8(2-14-18(11)29-7-28-14)15(19-16(26)12(24)3-9(5-22)30-19)20-17(27)13(25)4-10(6-23)31-20/h1-4,15,22-23,26-27H,5-7H2.
What are the key properties of 2-[(7-chloro-1,3-benzodioxol-5-yl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[(7-chloro-1,3-benzodioxol-5-yl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 450.78 g/mol, XLogP of 1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-1,3-benzodioxol-5-yl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 71827313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).