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

C25H25ClO6 — CID 91527050

IUPAC(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3OC(=Cc4ccco4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C25H25ClO6/c1-2-30-18-8-5-15(6-9-18)12-17-13-16(7-10-20(17)26)25-24(29)23(28)22(27)21(32-25)14-19-4-3-11-31-19/h3-11,13-14,22-25,27-29H,2,12H2,1H3/t22-,23+,24-,25+/m1/s1
InChIKeyGCPUXYXKTSEXMQ-RCTAOEEJSA-N
MW456.92 g/mol
LogP4.12
Rot. Bonds6

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

(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol (PubChem CID 91527050) has the molecular formula C25H25ClO6 and a molecular weight of 456.92 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
PubChem CID91527050
Molecular FormulaC25H25ClO6
Molecular Weight456.92 g/mol
Exact Mass456.13
IUPAC Name(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc([C@@H]3OC(=Cc4ccco4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C25H25ClO6/c1-2-30-18-8-5-15(6-9-18)12-17-13-16(7-10-20(17)26)25-24(29)23(28)22(27)21(32-25)14-19-4-3-11-31-19/h3-11,13-14,22-25,27-29H,2,12H2,1H3/t22-,23+,24-,25+/m1/s1
InChIKeyGCPUXYXKTSEXMQ-RCTAOEEJSA-N
XLogP4.12
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 54.12
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,6Z)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
CID 11711921
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol
CID 173047425
(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
CID 71131221
(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
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
(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
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754
(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,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol (CID 91527050) is (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol is CCOc1ccc(Cc2cc([C@@H]3OC(=Cc4ccco4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol?
The InChIKey is GCPUXYXKTSEXMQ-RCTAOEEJSA-N. The full InChI is InChI=1S/C25H25ClO6/c1-2-30-18-8-5-15(6-9-18)12-17-13-16(7-10-20(17)26)25-24(29)23(28)22(27)21(32-25)14-19-4-3-11-31-19/h3-11,13-14,22-25,27-29H,2,12H2,1H3/t22-,23+,24-,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol?
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol has a molecular weight of 456.92 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol is sourced from PubChem (CID 91527050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).