[(2S,3aS,4S,5R,6S,7R,7aR)-7-(cyclohexylcarbamoyloxy)-5-methoxy-6-phenylmethoxy-2-(trichloromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] formate

C24H30Cl3NO8 — CID 11410487

IUPAC[(2S,3aS,4S,5R,6S,7R,7aR)-7-(cyclohexylcarbamoyloxy)-5-methoxy-6-phenylmethoxy-2-(trichloromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] formate
SMILESCOC1[C@H](OC=O)[C@H]2O[C@H](C(Cl)(Cl)Cl)O[C@H]2[C@H](OC(=O)NC2CCCCC2)[C@H]1OCc1ccccc1
InChIInChI=1S/C24H30Cl3NO8/c1-31-16-17(32-12-14-8-4-2-5-9-14)20(36-23(30)28-15-10-6-3-7-11-15)21-19(18(16)33-13-29)34-22(35-21)24(25,26)27/h2,4-5,8-9,13,15-22H,3,6-7,10-12H2,1H3,(H,28,30)/t16?,17-,18-,19+,20+,21+,22-/m0/s1
InChIKeyBAKWRVUSJPEAMW-FUECCUEESA-N
MW566.86 g/mol
LogP4.05
Rot. Bonds8

About [(2S,3aS,4S,5R,6S,7R,7aR)-7-(cyclohexylcarbamoyloxy)-5-methoxy-6-phenylmethoxy-2-(trichloromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] formate

[(2S,3aS,4S,5R,6S,7R,7aR)-7-(cyclohexylcarbamoyloxy)-5-methoxy-6-phenylmethoxy-2-(trichloromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] formate (PubChem CID 11410487) has the molecular formula C24H30Cl3NO8 and a molecular weight of 566.86 g/mol. Its IUPAC name is [(2S,3aS,4S,5R,6S,7R,7aR)-7-(cyclohexylcarbamoyloxy)-5-methoxy-6-phenylmethoxy-2-(trichloromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] formate.

Molecular Properties

Compound Name[(2S,3aS,4S,5R,6S,7R,7aR)-7-(cyclohexylcarbamoyloxy)-5-methoxy-6-phenylmethoxy-2-(trichloromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] formate
PubChem CID11410487
Molecular FormulaC24H30Cl3NO8
Molecular Weight566.86 g/mol
Exact Mass565.10
IUPAC Name[(2S,3aS,4S,5R,6S,7R,7aR)-7-(cyclohexylcarbamoyloxy)-5-methoxy-6-phenylmethoxy-2-(trichloromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] formate
SMILESCOC1[C@H](OC=O)[C@H]2O[C@H](C(Cl)(Cl)Cl)O[C@H]2[C@H](OC(=O)NC2CCCCC2)[C@H]1OCc1ccccc1
InChIInChI=1S/C24H30Cl3NO8/c1-31-16-17(32-12-14-8-4-2-5-9-14)20(36-23(30)28-15-10-6-3-7-11-15)21-19(18(16)33-13-29)34-22(35-21)24(25,26)27/h2,4-5,8-9,13,15-22H,3,6-7,10-12H2,1H3,(H,28,30)/t16?,17-,18-,19+,20+,21+,22-/m0/s1
InChIKeyBAKWRVUSJPEAMW-FUECCUEESA-N
XLogP4.05
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.86
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(2S,3aS,4S,5R,6S,7R,7aR)-7-(cyclohexylcarbamoyloxy)-5-methoxy-6-phenylmethoxy-2-(trichloromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,4S,5R,6S,7R,7aR)-7-(cyclohexylcarbamoyloxy)-5-methoxy-6-phenylmethoxy-2-(trichloromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] formate?
The IUPAC name of [(2S,3aS,4S,5R,6S,7R,7aR)-7-(cyclohexylcarbamoyloxy)-5-methoxy-6-phenylmethoxy-2-(trichloromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] formate (CID 11410487) is [(2S,3aS,4S,5R,6S,7R,7aR)-7-(cyclohexylcarbamoyloxy)-5-methoxy-6-phenylmethoxy-2-(trichloromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] formate.
What is the SMILES notation for [(2S,3aS,4S,5R,6S,7R,7aR)-7-(cyclohexylcarbamoyloxy)-5-methoxy-6-phenylmethoxy-2-(trichloromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] formate?
The canonical SMILES for [(2S,3aS,4S,5R,6S,7R,7aR)-7-(cyclohexylcarbamoyloxy)-5-methoxy-6-phenylmethoxy-2-(trichloromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] formate is COC1[C@H](OC=O)[C@H]2O[C@H](C(Cl)(Cl)Cl)O[C@H]2[C@H](OC(=O)NC2CCCCC2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3aS,4S,5R,6S,7R,7aR)-7-(cyclohexylcarbamoyloxy)-5-methoxy-6-phenylmethoxy-2-(trichloromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] formate?
The InChIKey is BAKWRVUSJPEAMW-FUECCUEESA-N. The full InChI is InChI=1S/C24H30Cl3NO8/c1-31-16-17(32-12-14-8-4-2-5-9-14)20(36-23(30)28-15-10-6-3-7-11-15)21-19(18(16)33-13-29)34-22(35-21)24(25,26)27/h2,4-5,8-9,13,15-22H,3,6-7,10-12H2,1H3,(H,28,30)/t16?,17-,18-,19+,20+,21+,22-/m0/s1.
What are the key properties of [(2S,3aS,4S,5R,6S,7R,7aR)-7-(cyclohexylcarbamoyloxy)-5-methoxy-6-phenylmethoxy-2-(trichloromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] formate?
[(2S,3aS,4S,5R,6S,7R,7aR)-7-(cyclohexylcarbamoyloxy)-5-methoxy-6-phenylmethoxy-2-(trichloromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] formate has a molecular weight of 566.86 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,4S,5R,6S,7R,7aR)-7-(cyclohexylcarbamoyloxy)-5-methoxy-6-phenylmethoxy-2-(trichloromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] formate is sourced from PubChem (CID 11410487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).