ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate;ethyl (2R)-2-hydroxy-3-(oxan-4-yloxy)propanoate;ethyl (2R)-oxirane-2-carboxylate

C38H57NO14 — CID 159762395

IUPACethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate;ethyl (2R)-2-hydroxy-3-(oxan-4-yloxy)propanoate;ethyl (2R)-oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H](COC1CCOCC1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2.CCOC(=O)[C@H](O)COC1CCOCC1.CCOC(=O)[C@H]1CO1
InChIInChI=1S/C23H31NO6.C10H18O5.C5H8O3/c1-2-28-22(25)20(14-29-17-9-11-27-12-10-17)30-23(26)24-21-18-7-3-5-15(18)13-16-6-4-8-19(16)21;1-2-14-10(12)9(11)7-15-8-3-5-13-6-4-8;1-2-7-5(6)4-3-8-4/h13,17,20H,2-12,14H2,1H3,(H,24,26);8-9,11H,2-7H2,1H3;4H,2-3H2,1H3/t20-;9-;4-/m111/s1
InChIKeyNFBFRGFIKJQNRJ-WKZMFHTISA-N
MW751.87 g/mol
LogP3.39
Rot. Bonds14

About ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate;ethyl (2R)-2-hydroxy-3-(oxan-4-yloxy)propanoate;ethyl (2R)-oxirane-2-carboxylate

ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate;ethyl (2R)-2-hydroxy-3-(oxan-4-yloxy)propanoate;ethyl (2R)-oxirane-2-carboxylate (PubChem CID 159762395) has the molecular formula C38H57NO14 and a molecular weight of 751.87 g/mol. Its IUPAC name is ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate;ethyl (2R)-2-hydroxy-3-(oxan-4-yloxy)propanoate;ethyl (2R)-oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate;ethyl (2R)-2-hydroxy-3-(oxan-4-yloxy)propanoate;ethyl (2R)-oxirane-2-carboxylate
PubChem CID159762395
Molecular FormulaC38H57NO14
Molecular Weight751.87 g/mol
Exact Mass751.38
IUPAC Nameethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate;ethyl (2R)-2-hydroxy-3-(oxan-4-yloxy)propanoate;ethyl (2R)-oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H](COC1CCOCC1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2.CCOC(=O)[C@H](O)COC1CCOCC1.CCOC(=O)[C@H]1CO1
InChIInChI=1S/C23H31NO6.C10H18O5.C5H8O3/c1-2-28-22(25)20(14-29-17-9-11-27-12-10-17)30-23(26)24-21-18-7-3-5-15(18)13-16-6-4-8-19(16)21;1-2-14-10(12)9(11)7-15-8-3-5-13-6-4-8;1-2-7-5(6)4-3-8-4/h13,17,20H,2-12,14H2,1H3,(H,24,26);8-9,11H,2-7H2,1H3;4H,2-3H2,1H3/t20-;9-;4-/m111/s1
InChIKeyNFBFRGFIKJQNRJ-WKZMFHTISA-N
XLogP3.39
TPSA186.91 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.87
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate;ethyl (2R)-2-hydroxy-3-(oxan-4-yloxy)propanoate;ethyl (2R)-oxirane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate;ethyl (2R)-2-hydroxy-3-(oxan-4-yloxy)propanoate;ethyl (2R)-oxirane-2-carboxylate?
The IUPAC name of ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate;ethyl (2R)-2-hydroxy-3-(oxan-4-yloxy)propanoate;ethyl (2R)-oxirane-2-carboxylate (CID 159762395) is ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate;ethyl (2R)-2-hydroxy-3-(oxan-4-yloxy)propanoate;ethyl (2R)-oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate;ethyl (2R)-2-hydroxy-3-(oxan-4-yloxy)propanoate;ethyl (2R)-oxirane-2-carboxylate?
The canonical SMILES for ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate;ethyl (2R)-2-hydroxy-3-(oxan-4-yloxy)propanoate;ethyl (2R)-oxirane-2-carboxylate is CCOC(=O)[C@@H](COC1CCOCC1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2.CCOC(=O)[C@H](O)COC1CCOCC1.CCOC(=O)[C@H]1CO1.
What is the InChIKey of ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate;ethyl (2R)-2-hydroxy-3-(oxan-4-yloxy)propanoate;ethyl (2R)-oxirane-2-carboxylate?
The InChIKey is NFBFRGFIKJQNRJ-WKZMFHTISA-N. The full InChI is InChI=1S/C23H31NO6.C10H18O5.C5H8O3/c1-2-28-22(25)20(14-29-17-9-11-27-12-10-17)30-23(26)24-21-18-7-3-5-15(18)13-16-6-4-8-19(16)21;1-2-14-10(12)9(11)7-15-8-3-5-13-6-4-8;1-2-7-5(6)4-3-8-4/h13,17,20H,2-12,14H2,1H3,(H,24,26);8-9,11H,2-7H2,1H3;4H,2-3H2,1H3/t20-;9-;4-/m111/s1.
What are the key properties of ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate;ethyl (2R)-2-hydroxy-3-(oxan-4-yloxy)propanoate;ethyl (2R)-oxirane-2-carboxylate?
ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate;ethyl (2R)-2-hydroxy-3-(oxan-4-yloxy)propanoate;ethyl (2R)-oxirane-2-carboxylate has a molecular weight of 751.87 g/mol, XLogP of 3.39, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate;ethyl (2R)-2-hydroxy-3-(oxan-4-yloxy)propanoate;ethyl (2R)-oxirane-2-carboxylate is sourced from PubChem (CID 159762395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).