[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

C26H31ClO10 — CID 69107737

IUPAC[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
SMILESCOc1ccc(Cc2cc(C3OC(OC(=O)O)C(O)C4OC(C)(OC)C(C)(OC)OC34)ccc2Cl)cc1
InChIInChI=1S/C26H31ClO10/c1-25(32-4)26(2,33-5)37-22-20(34-23(35-24(29)30)19(28)21(22)36-25)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)
InChIKeyJLKNNPXNSLBGGY-UHFFFAOYSA-N
MW538.98 g/mol
LogP3.90
Rot. Bonds7

About [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

[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 (PubChem CID 69107737) has the molecular formula C26H31ClO10 and a molecular weight of 538.98 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID69107737
Molecular FormulaC26H31ClO10
Molecular Weight538.98 g/mol
Exact Mass538.16
IUPAC Name[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
SMILESCOc1ccc(Cc2cc(C3OC(OC(=O)O)C(O)C4OC(C)(OC)C(C)(OC)OC34)ccc2Cl)cc1
InChIInChI=1S/C26H31ClO10/c1-25(32-4)26(2,33-5)37-22-20(34-23(35-24(29)30)19(28)21(22)36-25)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)
InChIKeyJLKNNPXNSLBGGY-UHFFFAOYSA-N
XLogP3.90
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.98
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Related Compounds

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
(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
[(3aS,4S,6R,6aR)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 164675375
(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
N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide
CID 75992727
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 52914480
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(Cc2cc(C3OC(OC(=O)O)C(O)C4OC(C)(OC)C(C)(OC)OC34)ccc2Cl)cc1.
What is the InChIKey of [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?
The InChIKey is JLKNNPXNSLBGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClO10/c1-25(32-4)26(2,33-5)37-22-20(34-23(35-24(29)30)19(28)21(22)36-25)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 [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?
[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 has a molecular weight of 538.98 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 69107737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).