[(1S,2R,3S,4R,5R)-2,3-diacetyloxy-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate

C25H33NO11 — CID 71469343

IUPAC[(1S,2R,3S,4R,5R)-2,3-diacetyloxy-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate
SMILESCOc1cc([C@H]2C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(=O)OC(C)(C)C)cc2c1OCO2
InChIInChI=1S/C25H33NO11/c1-12(27)34-19-10-16(15-8-17(31-7)21-18(9-15)32-11-33-21)20(26-24(30)37-25(4,5)6)23(36-14(3)29)22(19)35-13(2)28/h8-9,16,19-20,22-23H,10-11H2,1-7H3,(H,26,30)/t16-,19+,20-,22-,23+/m1/s1
InChIKeyPFWQBAPTPVOKAA-BMKUQVPWSA-N
MW523.54 g/mol
LogP2.60
Rot. Bonds6

About [(1S,2R,3S,4R,5R)-2,3-diacetyloxy-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate

[(1S,2R,3S,4R,5R)-2,3-diacetyloxy-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate (PubChem CID 71469343) has the molecular formula C25H33NO11 and a molecular weight of 523.54 g/mol. Its IUPAC name is [(1S,2R,3S,4R,5R)-2,3-diacetyloxy-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,5R)-2,3-diacetyloxy-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate
PubChem CID71469343
Molecular FormulaC25H33NO11
Molecular Weight523.54 g/mol
Exact Mass523.21
IUPAC Name[(1S,2R,3S,4R,5R)-2,3-diacetyloxy-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate
SMILESCOc1cc([C@H]2C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(=O)OC(C)(C)C)cc2c1OCO2
InChIInChI=1S/C25H33NO11/c1-12(27)34-19-10-16(15-8-17(31-7)21-18(9-15)32-11-33-21)20(26-24(30)37-25(4,5)6)23(36-14(3)29)22(19)35-13(2)28/h8-9,16,19-20,22-23H,10-11H2,1-7H3,(H,26,30)/t16-,19+,20-,22-,23+/m1/s1
InChIKeyPFWQBAPTPVOKAA-BMKUQVPWSA-N
XLogP2.60
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4R,5R)-2,3-diacetyloxy-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate with MolForge

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Related Compounds

tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate
CID 71469342
tert-butyl N-[(1R,2S,3S,6R)-2,3-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-oxocyclohexyl]carbamate
CID 71469341
[(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate
CID 72695980
tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate
CID 129408277
(2S)-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 70081721
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881
tert-butyl N-[2,3,4-trihydroxy-6-[7-hydroxy-6-(methylcarbamoyl)-1,3-benzodioxol-5-yl]cyclohexyl]carbamate
CID 90742224
(2S)-2-(2,2-dimethylpent-3-enyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 70082533
[8,15-dimethoxy-12-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4,6,17,19-tetraoxapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1(20),2,7,9,13,15-hexaen-11-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123536333
(1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol
CID 11844270
[2,5-bis(3,4,5-trimethoxyphenyl)cyclopentyl] acetate
CID 19887993
[(1S,5R,6S,7R,8S)-3-hydroxy-5-methoxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
CID 162926798

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,5R)-2,3-diacetyloxy-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate?
The IUPAC name of [(1S,2R,3S,4R,5R)-2,3-diacetyloxy-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate (CID 71469343) is [(1S,2R,3S,4R,5R)-2,3-diacetyloxy-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate.
What is the SMILES notation for [(1S,2R,3S,4R,5R)-2,3-diacetyloxy-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate?
The canonical SMILES for [(1S,2R,3S,4R,5R)-2,3-diacetyloxy-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate is COc1cc([C@H]2C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(=O)OC(C)(C)C)cc2c1OCO2.
What is the InChIKey of [(1S,2R,3S,4R,5R)-2,3-diacetyloxy-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate?
The InChIKey is PFWQBAPTPVOKAA-BMKUQVPWSA-N. The full InChI is InChI=1S/C25H33NO11/c1-12(27)34-19-10-16(15-8-17(31-7)21-18(9-15)32-11-33-21)20(26-24(30)37-25(4,5)6)23(36-14(3)29)22(19)35-13(2)28/h8-9,16,19-20,22-23H,10-11H2,1-7H3,(H,26,30)/t16-,19+,20-,22-,23+/m1/s1.
What are the key properties of [(1S,2R,3S,4R,5R)-2,3-diacetyloxy-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate?
[(1S,2R,3S,4R,5R)-2,3-diacetyloxy-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate has a molecular weight of 523.54 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,5R)-2,3-diacetyloxy-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate is sourced from PubChem (CID 71469343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).