(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H29ClO6 — CID 56659829

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOCC1(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)CC1
InChIInChI=1S/C24H29ClO6/c1-30-13-24(8-9-24)17-5-2-14(3-6-17)10-16-11-15(4-7-18(16)25)23-22(29)21(28)20(27)19(12-26)31-23/h2-7,11,19-23,26-29H,8-10,12-13H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyHQZBGEZZCKYCGP-ZQGJOIPISA-N
MW448.94 g/mol
LogP2.12
Rot. Bonds7

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56659829) has the molecular formula C24H29ClO6 and a molecular weight of 448.94 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56659829
Molecular FormulaC24H29ClO6
Molecular Weight448.94 g/mol
Exact Mass448.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOCC1(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)CC1
InChIInChI=1S/C24H29ClO6/c1-30-13-24(8-9-24)17-5-2-14(3-6-17)10-16-11-15(4-7-18(16)25)23-22(29)21(28)20(27)19(12-26)31-23/h2-7,11,19-23,26-29H,8-10,12-13H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyHQZBGEZZCKYCGP-ZQGJOIPISA-N
XLogP2.12
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.94
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56659829) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is COCC1(c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)CC1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HQZBGEZZCKYCGP-ZQGJOIPISA-N. The full InChI is InChI=1S/C24H29ClO6/c1-30-13-24(8-9-24)17-5-2-14(3-6-17)10-16-11-15(4-7-18(16)25)23-22(29)21(28)20(27)19(12-26)31-23/h2-7,11,19-23,26-29H,8-10,12-13H2,1H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 448.94 g/mol, XLogP of 2.12, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56659829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).