[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[(2-aminoacetyl)amino]cyclohexyl]carbamate

C24H37N3O6 — CID 118606133

IUPAC[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[(2-aminoacetyl)amino]cyclohexyl]carbamate
SMILESCOC1C(OC(=O)NC2CCC(NC(=O)CN)CC2)CC[C@]23OC2C2(OC2CC=C(C)C)C13
InChIInChI=1S/C24H37N3O6/c1-13(2)4-9-17-24(32-17)20-19(30-3)16(10-11-23(20)21(24)33-23)31-22(29)27-15-7-5-14(6-8-15)26-18(28)12-25/h4,14-17,19-21H,5-12,25H2,1-3H3,(H,26,28)(H,27,29)/t14?,15?,16?,17?,19?,20?,21?,23-,24?/m1/s1
InChIKeyJPFOMWJPSSYBIR-BHXBUQGNSA-N
MW463.58 g/mol
LogP1.54
Rot. Bonds7

About [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[(2-aminoacetyl)amino]cyclohexyl]carbamate

[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[(2-aminoacetyl)amino]cyclohexyl]carbamate (PubChem CID 118606133) has the molecular formula C24H37N3O6 and a molecular weight of 463.58 g/mol. Its IUPAC name is [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[(2-aminoacetyl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Name[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[(2-aminoacetyl)amino]cyclohexyl]carbamate
PubChem CID118606133
Molecular FormulaC24H37N3O6
Molecular Weight463.58 g/mol
Exact Mass463.27
IUPAC Name[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[(2-aminoacetyl)amino]cyclohexyl]carbamate
SMILESCOC1C(OC(=O)NC2CCC(NC(=O)CN)CC2)CC[C@]23OC2C2(OC2CC=C(C)C)C13
InChIInChI=1S/C24H37N3O6/c1-13(2)4-9-17-24(32-17)20-19(30-3)16(10-11-23(20)21(24)33-23)31-22(29)27-15-7-5-14(6-8-15)26-18(28)12-25/h4,14-17,19-21H,5-12,25H2,1-3H3,(H,26,28)(H,27,29)/t14?,15?,16?,17?,19?,20?,21?,23-,24?/m1/s1
InChIKeyJPFOMWJPSSYBIR-BHXBUQGNSA-N
XLogP1.54
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[(2-aminoacetyl)amino]cyclohexyl]carbamate?
The IUPAC name of [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[(2-aminoacetyl)amino]cyclohexyl]carbamate (CID 118606133) is [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[(2-aminoacetyl)amino]cyclohexyl]carbamate.
What is the SMILES notation for [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[(2-aminoacetyl)amino]cyclohexyl]carbamate?
The canonical SMILES for [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[(2-aminoacetyl)amino]cyclohexyl]carbamate is COC1C(OC(=O)NC2CCC(NC(=O)CN)CC2)CC[C@]23OC2C2(OC2CC=C(C)C)C13.
What is the InChIKey of [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[(2-aminoacetyl)amino]cyclohexyl]carbamate?
The InChIKey is JPFOMWJPSSYBIR-BHXBUQGNSA-N. The full InChI is InChI=1S/C24H37N3O6/c1-13(2)4-9-17-24(32-17)20-19(30-3)16(10-11-23(20)21(24)33-23)31-22(29)27-15-7-5-14(6-8-15)26-18(28)12-25/h4,14-17,19-21H,5-12,25H2,1-3H3,(H,26,28)(H,27,29)/t14?,15?,16?,17?,19?,20?,21?,23-,24?/m1/s1.
What are the key properties of [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[(2-aminoacetyl)amino]cyclohexyl]carbamate?
[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[(2-aminoacetyl)amino]cyclohexyl]carbamate has a molecular weight of 463.58 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[(2-aminoacetyl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 118606133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).