(2S,3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol

C30H28F6N4O8S — CID 170928649

IUPAC(2S,3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@@H](S[C@@H]2O[C@H](CO)C(O)C(n3cc(-c4cc(F)c(F)c(F)c4)cn3)[C@H]2O)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)cn2)[C@H]1O
InChIInChI=1S/C30H28F6N4O8S/c31-15-1-11(2-16(32)21(15)35)13-5-37-39(7-13)23-25(43)19(9-41)47-29(27(23)45)49-30-28(46)24(26(44)20(10-42)48-30)40-8-14(6-38-40)12-3-17(33)22(36)18(34)4-12/h1-8,19-20,23-30,41-46H,9-10H2/t19-,20?,23?,24+,25?,26+,27-,28?,29+,30+/m1/s1
InChIKeyDBGSOKSBMXQTPV-RQRKPYKXSA-N
MW718.63 g/mol
LogP1.64
Rot. Bonds8

About (2S,3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol

(2S,3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol (PubChem CID 170928649) has the molecular formula C30H28F6N4O8S and a molecular weight of 718.63 g/mol. Its IUPAC name is (2S,3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol
PubChem CID170928649
Molecular FormulaC30H28F6N4O8S
Molecular Weight718.63 g/mol
Exact Mass718.15
IUPAC Name(2S,3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@@H](S[C@@H]2O[C@H](CO)C(O)C(n3cc(-c4cc(F)c(F)c(F)c4)cn3)[C@H]2O)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)cn2)[C@H]1O
InChIInChI=1S/C30H28F6N4O8S/c31-15-1-11(2-16(32)21(15)35)13-5-37-39(7-13)23-25(43)19(9-41)47-29(27(23)45)49-30-28(46)24(26(44)20(10-42)48-30)40-8-14(6-38-40)12-3-17(33)22(36)18(34)4-12/h1-8,19-20,23-30,41-46H,9-10H2/t19-,20?,23?,24+,25?,26+,27-,28?,29+,30+/m1/s1
InChIKeyDBGSOKSBMXQTPV-RQRKPYKXSA-N
XLogP1.64
TPSA175.48 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.63
LogP ≤ 51.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2S,3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2S,3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol (CID 170928649) is (2S,3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2S,3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2S,3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol is OCC1O[C@@H](S[C@@H]2O[C@H](CO)C(O)C(n3cc(-c4cc(F)c(F)c(F)c4)cn3)[C@H]2O)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)cn2)[C@H]1O.
What is the InChIKey of (2S,3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol?
The InChIKey is DBGSOKSBMXQTPV-RQRKPYKXSA-N. The full InChI is InChI=1S/C30H28F6N4O8S/c31-15-1-11(2-16(32)21(15)35)13-5-37-39(7-13)23-25(43)19(9-41)47-29(27(23)45)49-30-28(46)24(26(44)20(10-42)48-30)40-8-14(6-38-40)12-3-17(33)22(36)18(34)4-12/h1-8,19-20,23-30,41-46H,9-10H2/t19-,20?,23?,24+,25?,26+,27-,28?,29+,30+/m1/s1.
What are the key properties of (2S,3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol?
(2S,3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol has a molecular weight of 718.63 g/mol, XLogP of 1.64, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 170928649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).