7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid

C26H31ClO9 — CID 69225968

IUPAC7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid
SMILESCOc1ccc(Cc2cc(C3OC(C(=O)O)C4OC(C)(OC)C(C)(OC)OC4C3O)ccc2Cl)cc1
InChIInChI=1S/C26H31ClO9/c1-25(32-4)26(2,33-5)36-22-21(35-25)19(28)20(34-23(22)24(29)30)15-8-11-18(27)16(13-15)12-14-6-9-17(31-3)10-7-14/h6-11,13,19-23,28H,12H2,1-5H3,(H,29,30)
InChIKeyLFEULTBRMQEIIH-UHFFFAOYSA-N
MW522.98 g/mol
LogP3.33
Rot. Bonds7

About 7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid

7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid (PubChem CID 69225968) has the molecular formula C26H31ClO9 and a molecular weight of 522.98 g/mol. Its IUPAC name is 7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid
PubChem CID69225968
Molecular FormulaC26H31ClO9
Molecular Weight522.98 g/mol
Exact Mass522.17
IUPAC Name7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid
SMILESCOc1ccc(Cc2cc(C3OC(C(=O)O)C4OC(C)(OC)C(C)(OC)OC4C3O)ccc2Cl)cc1
InChIInChI=1S/C26H31ClO9/c1-25(32-4)26(2,33-5)36-22-21(35-25)19(28)20(34-23(22)24(29)30)15-8-11-18(27)16(13-15)12-14-6-9-17(31-3)10-7-14/h6-11,13,19-23,28H,12H2,1-5H3,(H,29,30)
InChIKeyLFEULTBRMQEIIH-UHFFFAOYSA-N
XLogP3.33
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.98
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid with MolForge

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Related Compounds

[5-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-7-yl] hydrogen carbonate
CID 69107737
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4,5-triol
CID 58587549
N-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide
CID 143209504
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
(2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
CID 11711921
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-methoxybenzenecarboximidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89304864
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-3,4,5-trimethyloxane
CID 160813919
[(2R,3R,5S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143526182
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 52914480
(3S,4R,5R,6S)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-2,2-dimethyloxane-3,4,5-triol
CID 67074452

Frequently Asked Questions

What is the IUPAC name of 7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid?
The IUPAC name of 7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid (CID 69225968) is 7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid.
What is the SMILES notation for 7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid?
The canonical SMILES for 7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid is COc1ccc(Cc2cc(C3OC(C(=O)O)C4OC(C)(OC)C(C)(OC)OC4C3O)ccc2Cl)cc1.
What is the InChIKey of 7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid?
The InChIKey is LFEULTBRMQEIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClO9/c1-25(32-4)26(2,33-5)36-22-21(35-25)19(28)20(34-23(22)24(29)30)15-8-11-18(27)16(13-15)12-14-6-9-17(31-3)10-7-14/h6-11,13,19-23,28H,12H2,1-5H3,(H,29,30).
What are the key properties of 7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid?
7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid has a molecular weight of 522.98 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid is sourced from PubChem (CID 69225968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).