[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(difluoromethoxy)phenyl]-(4-fluoro-1H-indol-3-yl)-hydroxymethyl]oxan-2-yl]methyl acetate

C30H30F3NO11 — CID 90964344

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(difluoromethoxy)phenyl]-(4-fluoro-1H-indol-3-yl)-hydroxymethyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C(O)(c2ccc(OC(F)F)cc2)c2c[nH]c3cccc(F)c23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H30F3NO11/c1-14(35)40-13-23-25(41-15(2)36)26(42-16(3)37)27(43-17(4)38)28(45-23)30(39,18-8-10-19(11-9-18)44-29(32)33)20-12-34-22-7-5-6-21(31)24(20)22/h5-12,23,25-29,34,39H,13H2,1-4H3/t23-,25-,26+,27-,28-,30?/m1/s1
InChIKeySVQWTBPEINAQEF-MLISQXQESA-N
MW637.56 g/mol
LogP3.27
Rot. Bonds10

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(difluoromethoxy)phenyl]-(4-fluoro-1H-indol-3-yl)-hydroxymethyl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(difluoromethoxy)phenyl]-(4-fluoro-1H-indol-3-yl)-hydroxymethyl]oxan-2-yl]methyl acetate (PubChem CID 90964344) has the molecular formula C30H30F3NO11 and a molecular weight of 637.56 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(difluoromethoxy)phenyl]-(4-fluoro-1H-indol-3-yl)-hydroxymethyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(difluoromethoxy)phenyl]-(4-fluoro-1H-indol-3-yl)-hydroxymethyl]oxan-2-yl]methyl acetate
PubChem CID90964344
Molecular FormulaC30H30F3NO11
Molecular Weight637.56 g/mol
Exact Mass637.18
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(difluoromethoxy)phenyl]-(4-fluoro-1H-indol-3-yl)-hydroxymethyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C(O)(c2ccc(OC(F)F)cc2)c2c[nH]c3cccc(F)c23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H30F3NO11/c1-14(35)40-13-23-25(41-15(2)36)26(42-16(3)37)27(43-17(4)38)28(45-23)30(39,18-8-10-19(11-9-18)44-29(32)33)20-12-34-22-7-5-6-21(31)24(20)22/h5-12,23,25-29,34,39H,13H2,1-4H3/t23-,25-,26+,27-,28-,30?/m1/s1
InChIKeySVQWTBPEINAQEF-MLISQXQESA-N
XLogP3.27
TPSA159.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(difluoromethoxy)phenyl]-(4-fluoro-1H-indol-3-yl)-hydroxymethyl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-4-fluoroindol-1-yl]oxan-2-yl]methyl 2-deuterioacetate
CID 141233909
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate
CID 147386079
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 87541105
[(2S,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 12047165
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(difluoromethoxy)phenyl]-(4-fluoro-1H-indol-3-yl)-hydroxymethyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(difluoromethoxy)phenyl]-(4-fluoro-1H-indol-3-yl)-hydroxymethyl]oxan-2-yl]methyl acetate (CID 90964344) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(difluoromethoxy)phenyl]-(4-fluoro-1H-indol-3-yl)-hydroxymethyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(difluoromethoxy)phenyl]-(4-fluoro-1H-indol-3-yl)-hydroxymethyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(difluoromethoxy)phenyl]-(4-fluoro-1H-indol-3-yl)-hydroxymethyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](C(O)(c2ccc(OC(F)F)cc2)c2c[nH]c3cccc(F)c23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(difluoromethoxy)phenyl]-(4-fluoro-1H-indol-3-yl)-hydroxymethyl]oxan-2-yl]methyl acetate?
The InChIKey is SVQWTBPEINAQEF-MLISQXQESA-N. The full InChI is InChI=1S/C30H30F3NO11/c1-14(35)40-13-23-25(41-15(2)36)26(42-16(3)37)27(43-17(4)38)28(45-23)30(39,18-8-10-19(11-9-18)44-29(32)33)20-12-34-22-7-5-6-21(31)24(20)22/h5-12,23,25-29,34,39H,13H2,1-4H3/t23-,25-,26+,27-,28-,30?/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(difluoromethoxy)phenyl]-(4-fluoro-1H-indol-3-yl)-hydroxymethyl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(difluoromethoxy)phenyl]-(4-fluoro-1H-indol-3-yl)-hydroxymethyl]oxan-2-yl]methyl acetate has a molecular weight of 637.56 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[4-(difluoromethoxy)phenyl]-(4-fluoro-1H-indol-3-yl)-hydroxymethyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 90964344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).