[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-[(E)-3-[3,5-bis(methylcarbamoyl)phenyl]prop-2-enyl]phenyl]oxan-2-yl]methyl acetate

C33H38N2O11 — CID 86697600

IUPAC[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-[(E)-3-[3,5-bis(methylcarbamoyl)phenyl]prop-2-enyl]phenyl]oxan-2-yl]methyl acetate
SMILESCNC(=O)c1cc(/C=C/Cc2cccc([C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c2)cc(C(=O)NC)c1
InChIInChI=1S/C33H38N2O11/c1-18(36)42-17-27-29(43-19(2)37)31(45-21(4)39)30(44-20(3)38)28(46-27)24-12-8-10-22(13-24)9-7-11-23-14-25(32(40)34-5)16-26(15-23)33(41)35-6/h7-8,10-16,27-31H,9,17H2,1-6H3,(H,34,40)(H,35,41)/b11-7+/t27-,28-,29-,30-,31+/m1/s1
InChIKeyCSPPTBKCGZOGSD-UHMZLBFLSA-N
MW638.67 g/mol
LogP2.46
Rot. Bonds11

About [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-[(E)-3-[3,5-bis(methylcarbamoyl)phenyl]prop-2-enyl]phenyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-[(E)-3-[3,5-bis(methylcarbamoyl)phenyl]prop-2-enyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 86697600) has the molecular formula C33H38N2O11 and a molecular weight of 638.67 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-[(E)-3-[3,5-bis(methylcarbamoyl)phenyl]prop-2-enyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-[(E)-3-[3,5-bis(methylcarbamoyl)phenyl]prop-2-enyl]phenyl]oxan-2-yl]methyl acetate
PubChem CID86697600
Molecular FormulaC33H38N2O11
Molecular Weight638.67 g/mol
Exact Mass638.25
IUPAC Name[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-[(E)-3-[3,5-bis(methylcarbamoyl)phenyl]prop-2-enyl]phenyl]oxan-2-yl]methyl acetate
SMILESCNC(=O)c1cc(/C=C/Cc2cccc([C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c2)cc(C(=O)NC)c1
InChIInChI=1S/C33H38N2O11/c1-18(36)42-17-27-29(43-19(2)37)31(45-21(4)39)30(44-20(3)38)28(46-27)24-12-8-10-22(13-24)9-7-11-23-14-25(32(40)34-5)16-26(15-23)33(41)35-6/h7-8,10-16,27-31H,9,17H2,1-6H3,(H,34,40)(H,35,41)/b11-7+/t27-,28-,29-,30-,31+/m1/s1
InChIKeyCSPPTBKCGZOGSD-UHMZLBFLSA-N
XLogP2.46
TPSA172.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3-[4-[2-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]phenyl]ethynyl]phenyl]prop-2-enyl]oxan-2-yl]methyl acetate
CID 86731891
[4,5-diacetyloxy-3-formyloxy-6-[3-(trifluoromethylsulfonyloxy)phenyl]oxan-2-yl]methyl acetate
CID 89334125
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[(4-acetylphenyl)methyl]-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 59557758
[4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate
CID 123359913
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate
CID 118312027
4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium
CID 101272024
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[3-[(4-acetyloxyphenyl)methyl]-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 58789970
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate
CID 67115857
[(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 89287788
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 131968328
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(2-methoxyiminoethyl)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 89442828

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-[(E)-3-[3,5-bis(methylcarbamoyl)phenyl]prop-2-enyl]phenyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-[(E)-3-[3,5-bis(methylcarbamoyl)phenyl]prop-2-enyl]phenyl]oxan-2-yl]methyl acetate (CID 86697600) is [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-[(E)-3-[3,5-bis(methylcarbamoyl)phenyl]prop-2-enyl]phenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-[(E)-3-[3,5-bis(methylcarbamoyl)phenyl]prop-2-enyl]phenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-[(E)-3-[3,5-bis(methylcarbamoyl)phenyl]prop-2-enyl]phenyl]oxan-2-yl]methyl acetate is CNC(=O)c1cc(/C=C/Cc2cccc([C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c2)cc(C(=O)NC)c1.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-[(E)-3-[3,5-bis(methylcarbamoyl)phenyl]prop-2-enyl]phenyl]oxan-2-yl]methyl acetate?
The InChIKey is CSPPTBKCGZOGSD-UHMZLBFLSA-N. The full InChI is InChI=1S/C33H38N2O11/c1-18(36)42-17-27-29(43-19(2)37)31(45-21(4)39)30(44-20(3)38)28(46-27)24-12-8-10-22(13-24)9-7-11-23-14-25(32(40)34-5)16-26(15-23)33(41)35-6/h7-8,10-16,27-31H,9,17H2,1-6H3,(H,34,40)(H,35,41)/b11-7+/t27-,28-,29-,30-,31+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-[(E)-3-[3,5-bis(methylcarbamoyl)phenyl]prop-2-enyl]phenyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-[(E)-3-[3,5-bis(methylcarbamoyl)phenyl]prop-2-enyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 638.67 g/mol, XLogP of 2.46, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-[(E)-3-[3,5-bis(methylcarbamoyl)phenyl]prop-2-enyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 86697600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).