(2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol

C24H23ClO6 — CID 11711921

IUPAC(2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cc([C@@H]3O/C(=C\c4ccco4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C24H23ClO6/c1-29-17-7-4-14(5-8-17)11-16-12-15(6-9-19(16)25)24-23(28)22(27)21(26)20(31-24)13-18-3-2-10-30-18/h2-10,12-13,21-24,26-28H,11H2,1H3/b20-13-/t21-,22+,23-,24+/m1/s1
InChIKeyZTKGQZNFJZKDSX-PEDQSYHUSA-N
MW442.90 g/mol
LogP3.73
Rot. Bonds5

About (2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol

(2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol (PubChem CID 11711921) has the molecular formula C24H23ClO6 and a molecular weight of 442.90 g/mol. Its IUPAC name is (2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
PubChem CID11711921
Molecular FormulaC24H23ClO6
Molecular Weight442.90 g/mol
Exact Mass442.12
IUPAC Name(2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
SMILESCOc1ccc(Cc2cc([C@@H]3O/C(=C\c4ccco4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C24H23ClO6/c1-29-17-7-4-14(5-8-17)11-16-12-15(6-9-19(16)25)24-23(28)22(27)21(26)20(31-24)13-18-3-2-10-30-18/h2-10,12-13,21-24,26-28H,11H2,1H3/b20-13-/t21-,22+,23-,24+/m1/s1
InChIKeyZTKGQZNFJZKDSX-PEDQSYHUSA-N
XLogP3.73
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
CID 58592575
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
CID 91527050
(2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol
CID 58592566
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol
CID 173047425
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4,5-triol
CID 58587549
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-methylideneoxane-3,4,5-triol
CID 11531542
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)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-6-cyclopentylideneoxane-3,4,5-triol
CID 11698274
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,3R,4R,5S)-2-[4-chloro-3-(4-methoxyphenoxy)phenyl]-6-methylideneoxane-3,4,5-triol
CID 11574420
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol (CID 11711921) is (2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol is COc1ccc(Cc2cc([C@@H]3O/C(=C\c4ccco4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol?
The InChIKey is ZTKGQZNFJZKDSX-PEDQSYHUSA-N. The full InChI is InChI=1S/C24H23ClO6/c1-29-17-7-4-14(5-8-17)11-16-12-15(6-9-19(16)25)24-23(28)22(27)21(26)20(31-24)13-18-3-2-10-30-18/h2-10,12-13,21-24,26-28H,11H2,1H3/b20-13-/t21-,22+,23-,24+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol?
(2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol has a molecular weight of 442.90 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol is sourced from PubChem (CID 11711921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).