[(3S)-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxy-6-[(3S)-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate

C27H32F2N2O11 — CID 143276634

IUPAC[(3S)-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxy-6-[(3S)-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate
SMILESCOC1CC(O)[C@H](OC2CC(O)[C@H](OC(=O)Nc3ccccc3F)C(COC(=O)Nc3ccccc3F)O2)C(CO)O1
InChIInChI=1S/C27H32F2N2O11/c1-37-22-10-18(33)24(20(12-32)39-22)41-23-11-19(34)25(42-27(36)31-17-9-5-3-7-15(17)29)21(40-23)13-38-26(35)30-16-8-4-2-6-14(16)28/h2-9,18-25,32-34H,10-13H2,1H3,(H,30,35)(H,31,36)/t18?,19?,20?,21?,22?,23?,24-,25-/m0/s1
InChIKeyGIIVSQTVIFDLBP-IWGFZSLYSA-N
MW598.55 g/mol
LogP2.11
Rot. Bonds9

About [(3S)-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxy-6-[(3S)-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate

[(3S)-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxy-6-[(3S)-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate (PubChem CID 143276634) has the molecular formula C27H32F2N2O11 and a molecular weight of 598.55 g/mol. Its IUPAC name is [(3S)-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxy-6-[(3S)-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate.

Molecular Properties

Compound Name[(3S)-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxy-6-[(3S)-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate
PubChem CID143276634
Molecular FormulaC27H32F2N2O11
Molecular Weight598.55 g/mol
Exact Mass598.20
IUPAC Name[(3S)-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxy-6-[(3S)-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate
SMILESCOC1CC(O)[C@H](OC2CC(O)[C@H](OC(=O)Nc3ccccc3F)C(COC(=O)Nc3ccccc3F)O2)C(CO)O1
InChIInChI=1S/C27H32F2N2O11/c1-37-22-10-18(33)24(20(12-32)39-22)41-23-11-19(34)25(42-27(36)31-17-9-5-3-7-15(17)29)21(40-23)13-38-26(35)30-16-8-4-2-6-14(16)28/h2-9,18-25,32-34H,10-13H2,1H3,(H,30,35)(H,31,36)/t18?,19?,20?,21?,22?,23?,24-,25-/m0/s1
InChIKeyGIIVSQTVIFDLBP-IWGFZSLYSA-N
XLogP2.11
TPSA174.27 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

[(3S)-6-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate;ethane
CID 143276423
[(2R,3S,4R)-6-[(2R,3S)-6-cyclopropyl-1-hydroxy-2-methylheptan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] N-(2-fluorophenyl)carbamate
CID 71106645
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate
CID 24868648
[(3S,5R)-6-[(3S,5R)-4,5-dihydroxy-6-[[3-[3-hydroxy-4-[(1R)-7-hydroxy-3-oxo-2,7-diphenyl-2-azaspiro[3.5]nonan-1-yl]phenyl]phenyl]methyl]-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2-fluorophenyl)carbamoyloxy]-4,5-dihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate
CID 143276538
pyrrolidin-2-ylmethyl N-(2-fluorophenyl)carbamate
CID 79337811
[(2R,3R,4S,5S,6S)-6-hydroxy-2-(hydroxymethyl)-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-phenylcarbamate
CID 171125523
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methyl N-phenylcarbamate
CID 101341073
benzyl [(2R,3S,5S)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl] carbonate
CID 102329507
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(2-fluorophenyl)carbamate
CID 7235948
[(2R,3R,4R,6R)-4-benzoyloxy-6-methoxy-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl benzoate
CID 89051207
[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(3-ethylphenyl)carbamate
CID 23891056
(3S,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 58863017

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxy-6-[(3S)-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate?
The IUPAC name of [(3S)-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxy-6-[(3S)-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate (CID 143276634) is [(3S)-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxy-6-[(3S)-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate.
What is the SMILES notation for [(3S)-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxy-6-[(3S)-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate?
The canonical SMILES for [(3S)-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxy-6-[(3S)-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate is COC1CC(O)[C@H](OC2CC(O)[C@H](OC(=O)Nc3ccccc3F)C(COC(=O)Nc3ccccc3F)O2)C(CO)O1.
What is the InChIKey of [(3S)-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxy-6-[(3S)-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate?
The InChIKey is GIIVSQTVIFDLBP-IWGFZSLYSA-N. The full InChI is InChI=1S/C27H32F2N2O11/c1-37-22-10-18(33)24(20(12-32)39-22)41-23-11-19(34)25(42-27(36)31-17-9-5-3-7-15(17)29)21(40-23)13-38-26(35)30-16-8-4-2-6-14(16)28/h2-9,18-25,32-34H,10-13H2,1H3,(H,30,35)(H,31,36)/t18?,19?,20?,21?,22?,23?,24-,25-/m0/s1.
What are the key properties of [(3S)-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxy-6-[(3S)-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate?
[(3S)-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxy-6-[(3S)-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate has a molecular weight of 598.55 g/mol, XLogP of 2.11, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2-fluorophenyl)carbamoyloxy]-4-hydroxy-6-[(3S)-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate is sourced from PubChem (CID 143276634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).