[(1S,5R,6R)-6-acetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate

C15H23NO6 — CID 139039418

IUPAC[(1S,5R,6R)-6-acetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)C=CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO6/c1-9(17)20-12-8-6-7-11(13(12)21-10(2)18)16-14(19)22-15(3,4)5/h6,8,11-13H,7H2,1-5H3,(H,16,19)/t11-,12+,13-/m1/s1
InChIKeyWSCGVBVJXQAYCZ-FRRDWIJNSA-N
MW313.35 g/mol
LogP1.70
Rot. Bonds3

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

[(1S,5R,6R)-6-acetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate (PubChem CID 139039418) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is [(1S,5R,6R)-6-acetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5R,6R)-6-acetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate
PubChem CID139039418
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Name[(1S,5R,6R)-6-acetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)C=CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO6/c1-9(17)20-12-8-6-7-11(13(12)21-10(2)18)16-14(19)22-15(3,4)5/h6,8,11-13H,7H2,1-5H3,(H,16,19)/t11-,12+,13-/m1/s1
InChIKeyWSCGVBVJXQAYCZ-FRRDWIJNSA-N
XLogP1.70
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(1R,4S)-Acetic acid 4-tert-butoxycarbonylamino-cyclopent-2-enyl ester
CID 11333942
[(1R,4S,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 10757547
[(1S,4S,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 12662382
[(1S,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 12662383
[(1R,4S,5R,6S)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 12662384
Cyclohex-2-en-1-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 12839989
[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxooct-4-en-3-yl] acetate
CID 134869384
[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxooct-4-en-3-yl] acetate
CID 134869494
tert-butyl N-[(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
CID 166449021
[(1R,4R,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 166449076
[(1R,4S,5S,6S)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 166449078
[(1S,4R,5S,6S)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 166449079

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R)-6-acetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,5R,6R)-6-acetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate (CID 139039418) is [(1S,5R,6R)-6-acetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,5R,6R)-6-acetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,5R,6R)-6-acetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)C=CC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of [(1S,5R,6R)-6-acetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate?
The InChIKey is WSCGVBVJXQAYCZ-FRRDWIJNSA-N. The full InChI is InChI=1S/C15H23NO6/c1-9(17)20-12-8-6-7-11(13(12)21-10(2)18)16-14(19)22-15(3,4)5/h6,8,11-13H,7H2,1-5H3,(H,16,19)/t11-,12+,13-/m1/s1.
What are the key properties of [(1S,5R,6R)-6-acetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate?
[(1S,5R,6R)-6-acetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate has a molecular weight of 313.35 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R)-6-acetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 139039418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).