[(5S,6R)-4-(3-hydroxy-6-methylhepta-1,5-dien-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate

C22H36N2O6 — CID 11327733

IUPAC[(5S,6R)-4-(3-hydroxy-6-methylhepta-1,5-dien-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C(C(O)CC=C(C)C)C1[C@H](OC)[C@H](OC(=O)N[C@@H](C(N)=O)C(C)C)CCC12CO2
InChIInChI=1S/C22H36N2O6/c1-12(2)7-8-15(25)14(5)17-19(28-6)16(9-10-22(17)11-29-22)30-21(27)24-18(13(3)4)20(23)26/h7,13,15-19,25H,5,8-11H2,1-4,6H3,(H2,23,26)(H,24,27)/t15?,16-,17?,18-,19-,22?/m1/s1
InChIKeyYDRCIEBZVMQDFT-LHXNUEBSSA-N
MW424.54 g/mol
LogP2.06
Rot. Bonds9

About [(5S,6R)-4-(3-hydroxy-6-methylhepta-1,5-dien-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate

[(5S,6R)-4-(3-hydroxy-6-methylhepta-1,5-dien-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 11327733) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is [(5S,6R)-4-(3-hydroxy-6-methylhepta-1,5-dien-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(5S,6R)-4-(3-hydroxy-6-methylhepta-1,5-dien-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID11327733
Molecular FormulaC22H36N2O6
Molecular Weight424.54 g/mol
Exact Mass424.26
IUPAC Name[(5S,6R)-4-(3-hydroxy-6-methylhepta-1,5-dien-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C(C(O)CC=C(C)C)C1[C@H](OC)[C@H](OC(=O)N[C@@H](C(N)=O)C(C)C)CCC12CO2
InChIInChI=1S/C22H36N2O6/c1-12(2)7-8-15(25)14(5)17-19(28-6)16(9-10-22(17)11-29-22)30-21(27)24-18(13(3)4)20(23)26/h7,13,15-19,25H,5,8-11H2,1-4,6H3,(H2,23,26)(H,24,27)/t15?,16-,17?,18-,19-,22?/m1/s1
InChIKeyYDRCIEBZVMQDFT-LHXNUEBSSA-N
XLogP2.06
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [(5S,6R)-4-(3-hydroxy-6-methylhepta-1,5-dien-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of [(5S,6R)-4-(3-hydroxy-6-methylhepta-1,5-dien-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate (CID 11327733) is [(5S,6R)-4-(3-hydroxy-6-methylhepta-1,5-dien-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [(5S,6R)-4-(3-hydroxy-6-methylhepta-1,5-dien-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [(5S,6R)-4-(3-hydroxy-6-methylhepta-1,5-dien-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate is C=C(C(O)CC=C(C)C)C1[C@H](OC)[C@H](OC(=O)N[C@@H](C(N)=O)C(C)C)CCC12CO2.
What is the InChIKey of [(5S,6R)-4-(3-hydroxy-6-methylhepta-1,5-dien-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YDRCIEBZVMQDFT-LHXNUEBSSA-N. The full InChI is InChI=1S/C22H36N2O6/c1-12(2)7-8-15(25)14(5)17-19(28-6)16(9-10-22(17)11-29-22)30-21(27)24-18(13(3)4)20(23)26/h7,13,15-19,25H,5,8-11H2,1-4,6H3,(H2,23,26)(H,24,27)/t15?,16-,17?,18-,19-,22?/m1/s1.
What are the key properties of [(5S,6R)-4-(3-hydroxy-6-methylhepta-1,5-dien-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate?
[(5S,6R)-4-(3-hydroxy-6-methylhepta-1,5-dien-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 424.54 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R)-4-(3-hydroxy-6-methylhepta-1,5-dien-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11327733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).