ethyl (1'R,2'R,4'aR)-4'a-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2'-hydroxy-1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate

C24H41NO8 — CID 135029647

IUPACethyl (1'R,2'R,4'aR)-4'a-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2'-hydroxy-1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate
SMILESCCOC(=O)[C@@]1(CO)C2CCC3(C[C@]2(CN(CC)C(=O)OC(C)(C)C)CC[C@H]1O)OCCO3
InChIInChI=1S/C24H41NO8/c1-6-25(20(29)33-21(3,4)5)15-22-10-9-18(27)24(16-26,19(28)30-7-2)17(22)8-11-23(14-22)31-12-13-32-23/h17-18,26-27H,6-16H2,1-5H3/t17?,18-,22+,24+/m1/s1
InChIKeyONKSBEJHENQJRT-GDQUGJEASA-N
MW471.59 g/mol
LogP2.47
Rot. Bonds6

About ethyl (1'R,2'R,4'aR)-4'a-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2'-hydroxy-1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate

ethyl (1'R,2'R,4'aR)-4'a-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2'-hydroxy-1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate (PubChem CID 135029647) has the molecular formula C24H41NO8 and a molecular weight of 471.59 g/mol. Its IUPAC name is ethyl (1'R,2'R,4'aR)-4'a-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2'-hydroxy-1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'R,2'R,4'aR)-4'a-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2'-hydroxy-1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate
PubChem CID135029647
Molecular FormulaC24H41NO8
Molecular Weight471.59 g/mol
Exact Mass471.28
IUPAC Nameethyl (1'R,2'R,4'aR)-4'a-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2'-hydroxy-1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate
SMILESCCOC(=O)[C@@]1(CO)C2CCC3(C[C@]2(CN(CC)C(=O)OC(C)(C)C)CC[C@H]1O)OCCO3
InChIInChI=1S/C24H41NO8/c1-6-25(20(29)33-21(3,4)5)15-22-10-9-18(27)24(16-26,19(28)30-7-2)17(22)8-11-23(14-22)31-12-13-32-23/h17-18,26-27H,6-16H2,1-5H3/t17?,18-,22+,24+/m1/s1
InChIKeyONKSBEJHENQJRT-GDQUGJEASA-N
XLogP2.47
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (1'R,2'R,4'aR)-4'a-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2'-hydroxy-1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'R,2'R,4'aR)-4'a-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2'-hydroxy-1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate?
The IUPAC name of ethyl (1'R,2'R,4'aR)-4'a-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2'-hydroxy-1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate (CID 135029647) is ethyl (1'R,2'R,4'aR)-4'a-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2'-hydroxy-1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate.
What is the SMILES notation for ethyl (1'R,2'R,4'aR)-4'a-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2'-hydroxy-1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate?
The canonical SMILES for ethyl (1'R,2'R,4'aR)-4'a-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2'-hydroxy-1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate is CCOC(=O)[C@@]1(CO)C2CCC3(C[C@]2(CN(CC)C(=O)OC(C)(C)C)CC[C@H]1O)OCCO3.
What is the InChIKey of ethyl (1'R,2'R,4'aR)-4'a-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2'-hydroxy-1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate?
The InChIKey is ONKSBEJHENQJRT-GDQUGJEASA-N. The full InChI is InChI=1S/C24H41NO8/c1-6-25(20(29)33-21(3,4)5)15-22-10-9-18(27)24(16-26,19(28)30-7-2)17(22)8-11-23(14-22)31-12-13-32-23/h17-18,26-27H,6-16H2,1-5H3/t17?,18-,22+,24+/m1/s1.
What are the key properties of ethyl (1'R,2'R,4'aR)-4'a-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2'-hydroxy-1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate?
ethyl (1'R,2'R,4'aR)-4'a-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2'-hydroxy-1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate has a molecular weight of 471.59 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'R,2'R,4'aR)-4'a-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2'-hydroxy-1'-(hydroxymethyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate is sourced from PubChem (CID 135029647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).