[(1S,5R,6S)-5,6-diacetyloxy-4-[acetyloxy(tritio)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate

C20H29NO10 — CID 100962705

IUPAC[(1S,5R,6S)-5,6-diacetyloxy-4-[acetyloxy(tritio)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate
SMILES[3H]C(OC(C)=O)C1=CC(NC(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H29NO10/c1-10(22)27-9-14-8-15(21-19(26)31-20(5,6)7)17(29-12(3)24)18(30-13(4)25)16(14)28-11(2)23/h8,15-18H,9H2,1-7H3,(H,21,26)/t15?,16-,17+,18+/m1/s1/i9T/t9?,15?,16-,17+,18+
InChIKeyQUXKJFYRVFDNJP-DDLOGZGUSA-N
MW445.46 g/mol
LogP1.18
Rot. Bonds6

About [(1S,5R,6S)-5,6-diacetyloxy-4-[acetyloxy(tritio)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate

[(1S,5R,6S)-5,6-diacetyloxy-4-[acetyloxy(tritio)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate (PubChem CID 100962705) has the molecular formula C20H29NO10 and a molecular weight of 445.46 g/mol. Its IUPAC name is [(1S,5R,6S)-5,6-diacetyloxy-4-[acetyloxy(tritio)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5R,6S)-5,6-diacetyloxy-4-[acetyloxy(tritio)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate
PubChem CID100962705
Molecular FormulaC20H29NO10
Molecular Weight445.46 g/mol
Exact Mass445.19
IUPAC Name[(1S,5R,6S)-5,6-diacetyloxy-4-[acetyloxy(tritio)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate
SMILES[3H]C(OC(C)=O)C1=CC(NC(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H29NO10/c1-10(22)27-9-14-8-15(21-19(26)31-20(5,6)7)17(29-12(3)24)18(30-13(4)25)16(14)28-11(2)23/h8,15-18H,9H2,1-7H3,(H,21,26)/t15?,16-,17+,18+/m1/s1/i9T/t9?,15?,16-,17+,18+
InChIKeyQUXKJFYRVFDNJP-DDLOGZGUSA-N
XLogP1.18
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,5R,6S)-5,6-diacetyloxy-4-[acetyloxy(tritio)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate with MolForge

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Related Compounds

[(3S,4R,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate
CID 10548124
[(3S,4S,5S,6R)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate
CID 10883531
tert-butyl N-[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate
CID 25209769
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonylamino]oxan-2-yl]methyl acetate
CID 101359390
[(3S,4S,5S,6S)-3-acetamido-4,5,6-triacetyloxycyclohexen-1-yl]methyl acetate
CID 135012310
tert-butyl N-[(1S,4S,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-yl]carbamate
CID 135012756
[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-aminocyclohexen-1-yl]methyl acetate
CID 100975877
tert-butyl N-[(E,1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-3-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]prop-2-enyl]carbamate
CID 117691329
tert-butyl N-[(E,1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-3-[(2R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]prop-2-enyl]carbamate
CID 117691339
ethyl N-[3,5-dihydroxy-1-(4,5,6-trihydroxycyclohex-2-en-1-yl)oxyheptan-2-yl]carbamate
CID 132266460
[(2R,3S)-3-[(3S)-3-acetamido-4-acetyloxy-3,6-dihydro-2H-pyran-2-yl]-2,3-diacetyloxypropyl] acetate
CID 141786339
[(3S,4S,5S,6R)-4,5,6-triacetyloxy-3-[[(1S,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]cyclohexen-1-yl]methyl acetate
CID 10417025

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-5,6-diacetyloxy-4-[acetyloxy(tritio)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,5R,6S)-5,6-diacetyloxy-4-[acetyloxy(tritio)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate (CID 100962705) is [(1S,5R,6S)-5,6-diacetyloxy-4-[acetyloxy(tritio)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,5R,6S)-5,6-diacetyloxy-4-[acetyloxy(tritio)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,5R,6S)-5,6-diacetyloxy-4-[acetyloxy(tritio)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate is [3H]C(OC(C)=O)C1=CC(NC(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,5R,6S)-5,6-diacetyloxy-4-[acetyloxy(tritio)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate?
The InChIKey is QUXKJFYRVFDNJP-DDLOGZGUSA-N. The full InChI is InChI=1S/C20H29NO10/c1-10(22)27-9-14-8-15(21-19(26)31-20(5,6)7)17(29-12(3)24)18(30-13(4)25)16(14)28-11(2)23/h8,15-18H,9H2,1-7H3,(H,21,26)/t15?,16-,17+,18+/m1/s1/i9T/t9?,15?,16-,17+,18+.
What are the key properties of [(1S,5R,6S)-5,6-diacetyloxy-4-[acetyloxy(tritio)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate?
[(1S,5R,6S)-5,6-diacetyloxy-4-[acetyloxy(tritio)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate has a molecular weight of 445.46 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-5,6-diacetyloxy-4-[acetyloxy(tritio)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 100962705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).