(2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol

C24H30ClNO6 — CID 66885400

IUPAC(2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
SMILESCOC1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CCN(C)C4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H30ClNO6/c1-26-10-9-18(13-26)31-17-6-3-14(4-7-17)11-16-12-15(5-8-19(16)25)23-21(28)20(27)22(29)24(30-2)32-23/h3-8,12,18,20-24,27-29H,9-11,13H2,1-2H3/t18?,20-,21-,22+,23+,24?/m1/s1
InChIKeyDSIZXWXUMBOCLV-PDGGGQAASA-N
MW463.96 g/mol
LogP2.14
Rot. Bonds6

About (2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol

(2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 66885400) has the molecular formula C24H30ClNO6 and a molecular weight of 463.96 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
PubChem CID66885400
Molecular FormulaC24H30ClNO6
Molecular Weight463.96 g/mol
Exact Mass463.18
IUPAC Name(2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
SMILESCOC1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CCN(C)C4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H30ClNO6/c1-26-10-9-18(13-26)31-17-6-3-14(4-7-17)11-16-12-15(5-8-19(16)25)23-21(28)20(27)22(29)24(30-2)32-23/h3-8,12,18,20-24,27-29H,9-11,13H2,1-2H3/t18?,20-,21-,22+,23+,24?/m1/s1
InChIKeyDSIZXWXUMBOCLV-PDGGGQAASA-N
XLogP2.14
TPSA91.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.96
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 89451490
(3R,4R,5S,6S)-2-[4-chloro-3-[[4-(3-methoxyiminopropoxy)phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 123544026
N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide
CID 75992727
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2S)-2-methoxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71206755
(3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-methoxyoxolane
CID 157117992
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91827936
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15953794
2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 90785485
(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
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59557779

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol (CID 66885400) is (2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol is COC1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CCN(C)C4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is DSIZXWXUMBOCLV-PDGGGQAASA-N. The full InChI is InChI=1S/C24H30ClNO6/c1-26-10-9-18(13-26)31-17-6-3-14(4-7-17)11-16-12-15(5-8-19(16)25)23-21(28)20(27)22(29)24(30-2)32-23/h3-8,12,18,20-24,27-29H,9-11,13H2,1-2H3/t18?,20-,21-,22+,23+,24?/m1/s1.
What are the key properties of (2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol?
(2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 463.96 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 66885400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).