[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate

C22H27N3O11 — CID 24796132

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=N/NC(N)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H27N3O11/c1-11(26)31-10-17-18(32-12(2)27)19(33-13(3)28)20(34-14(4)29)21(36-17)35-16-7-5-15(6-8-16)9-24-25-22(23)30/h5-9,17-21H,10H2,1-4H3,(H3,23,25,30)/b24-9+/t17-,18-,19+,20-,21-/m1/s1
InChIKeySDIVRLWVOYZOBH-YAEWTXORSA-N
MW509.47 g/mol
LogP0.15
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 24796132) has the molecular formula C22H27N3O11 and a molecular weight of 509.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate
PubChem CID24796132
Molecular FormulaC22H27N3O11
Molecular Weight509.47 g/mol
Exact Mass509.16
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=N/NC(N)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H27N3O11/c1-11(26)31-10-17-18(32-12(2)27)19(33-13(3)28)20(34-14(4)29)21(36-17)35-16-7-5-15(6-8-16)9-24-25-22(23)30/h5-9,17-21H,10H2,1-4H3,(H3,23,25,30)/b24-9+/t17-,18-,19+,20-,21-/m1/s1
InChIKeySDIVRLWVOYZOBH-YAEWTXORSA-N
XLogP0.15
TPSA191.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.47
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
(E)-3-[4-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 174028304
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-(4-hydroxybutanoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 75507759
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 3700096
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 46848833

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate (CID 24796132) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=N/NC(N)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is SDIVRLWVOYZOBH-YAEWTXORSA-N. The full InChI is InChI=1S/C22H27N3O11/c1-11(26)31-10-17-18(32-12(2)27)19(33-13(3)28)20(34-14(4)29)21(36-17)35-16-7-5-15(6-8-16)9-24-25-22(23)30/h5-9,17-21H,10H2,1-4H3,(H3,23,25,30)/b24-9+/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 509.47 g/mol, XLogP of 0.15, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 24796132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).