[(2S,3R,4R,5R,6S)-6-[[(1R,2R,5S,6R)-2-acetamido-6-acetyloxy-4-chloro-5-hydroxycyclohex-3-en-1-yl]methyl]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate

C23H32ClNO11 — CID 101154111

IUPAC[(2S,3R,4R,5R,6S)-6-[[(1R,2R,5S,6R)-2-acetamido-6-acetyloxy-4-chloro-5-hydroxycyclohex-3-en-1-yl]methyl]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)N[C@H]1C=C(Cl)C(O)[C@H](OC(C)=O)[C@@H]1C[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H32ClNO11/c1-9-20(33-11(3)27)23(36-14(6)30)22(35-13(5)29)18(32-9)7-15-17(25-10(2)26)8-16(24)19(31)21(15)34-12(4)28/h8-9,15,17-23,31H,7H2,1-6H3,(H,25,26)/t9-,15+,17-,18-,19?,20+,21+,22+,23+/m0/s1
InChIKeyXCRVIPQUGJSKCM-BOIDEBEHSA-N
MW533.96 g/mol
LogP0.51
Rot. Bonds7

About [(2S,3R,4R,5R,6S)-6-[[(1R,2R,5S,6R)-2-acetamido-6-acetyloxy-4-chloro-5-hydroxycyclohex-3-en-1-yl]methyl]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5R,6S)-6-[[(1R,2R,5S,6R)-2-acetamido-6-acetyloxy-4-chloro-5-hydroxycyclohex-3-en-1-yl]methyl]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate (PubChem CID 101154111) has the molecular formula C23H32ClNO11 and a molecular weight of 533.96 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-6-[[(1R,2R,5S,6R)-2-acetamido-6-acetyloxy-4-chloro-5-hydroxycyclohex-3-en-1-yl]methyl]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-6-[[(1R,2R,5S,6R)-2-acetamido-6-acetyloxy-4-chloro-5-hydroxycyclohex-3-en-1-yl]methyl]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate
PubChem CID101154111
Molecular FormulaC23H32ClNO11
Molecular Weight533.96 g/mol
Exact Mass533.17
IUPAC Name[(2S,3R,4R,5R,6S)-6-[[(1R,2R,5S,6R)-2-acetamido-6-acetyloxy-4-chloro-5-hydroxycyclohex-3-en-1-yl]methyl]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)N[C@H]1C=C(Cl)C(O)[C@H](OC(C)=O)[C@@H]1C[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H32ClNO11/c1-9-20(33-11(3)27)23(36-14(6)30)22(35-13(5)29)18(32-9)7-15-17(25-10(2)26)8-16(24)19(31)21(15)34-12(4)28/h8-9,15,17-23,31H,7H2,1-6H3,(H,25,26)/t9-,15+,17-,18-,19?,20+,21+,22+,23+/m0/s1
InChIKeyXCRVIPQUGJSKCM-BOIDEBEHSA-N
XLogP0.51
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.96
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R,6S)-6-[[(1R,2R,5S,6R)-2-acetamido-6-acetyloxy-4-chloro-5-hydroxycyclohex-3-en-1-yl]methyl]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate with MolForge

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Related Compounds

[(3S,4S)-4-acetyloxy-5-(chloromethyl)-2-methyloxolan-3-yl] acetate
CID 59591654
2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid
CID 15343953
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-ethyl-2-methyloxan-3-yl] acetate
CID 90364742
[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91104690
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71486314
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 10979133
[(3S,4S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71121686
[(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate
CID 134350670
[(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate
CID 129087954
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl] acetate
CID 11002676
(4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate
CID 3314692

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-6-[[(1R,2R,5S,6R)-2-acetamido-6-acetyloxy-4-chloro-5-hydroxycyclohex-3-en-1-yl]methyl]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R,6S)-6-[[(1R,2R,5S,6R)-2-acetamido-6-acetyloxy-4-chloro-5-hydroxycyclohex-3-en-1-yl]methyl]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate (CID 101154111) is [(2S,3R,4R,5R,6S)-6-[[(1R,2R,5S,6R)-2-acetamido-6-acetyloxy-4-chloro-5-hydroxycyclohex-3-en-1-yl]methyl]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-6-[[(1R,2R,5S,6R)-2-acetamido-6-acetyloxy-4-chloro-5-hydroxycyclohex-3-en-1-yl]methyl]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-6-[[(1R,2R,5S,6R)-2-acetamido-6-acetyloxy-4-chloro-5-hydroxycyclohex-3-en-1-yl]methyl]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate is CC(=O)N[C@H]1C=C(Cl)C(O)[C@H](OC(C)=O)[C@@H]1C[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-6-[[(1R,2R,5S,6R)-2-acetamido-6-acetyloxy-4-chloro-5-hydroxycyclohex-3-en-1-yl]methyl]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate?
The InChIKey is XCRVIPQUGJSKCM-BOIDEBEHSA-N. The full InChI is InChI=1S/C23H32ClNO11/c1-9-20(33-11(3)27)23(36-14(6)30)22(35-13(5)29)18(32-9)7-15-17(25-10(2)26)8-16(24)19(31)21(15)34-12(4)28/h8-9,15,17-23,31H,7H2,1-6H3,(H,25,26)/t9-,15+,17-,18-,19?,20+,21+,22+,23+/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-6-[[(1R,2R,5S,6R)-2-acetamido-6-acetyloxy-4-chloro-5-hydroxycyclohex-3-en-1-yl]methyl]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate?
[(2S,3R,4R,5R,6S)-6-[[(1R,2R,5S,6R)-2-acetamido-6-acetyloxy-4-chloro-5-hydroxycyclohex-3-en-1-yl]methyl]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate has a molecular weight of 533.96 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-6-[[(1R,2R,5S,6R)-2-acetamido-6-acetyloxy-4-chloro-5-hydroxycyclohex-3-en-1-yl]methyl]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 101154111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).