4-O-butyl 1-O-methyl (2R,3S)-2-[(4S)-5'-hept-6-enyl-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-methylbutanedioate

C36H49NO6 — CID 153341328

IUPAC4-O-butyl 1-O-methyl (2R,3S)-2-[(4S)-5'-hept-6-enyl-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-methylbutanedioate
SMILESC=CCCCCCN1C[C@@]2(CCCc3cc(C)ccc32)COc2ccc([C@@](O)(C(=O)OC)[C@H](C)C(=O)OCCCC)cc21
InChIInChI=1S/C36H49NO6/c1-6-8-10-11-12-20-37-24-35(19-13-14-28-22-26(3)15-17-30(28)35)25-43-32-18-16-29(23-31(32)37)36(40,34(39)41-5)27(4)33(38)42-21-9-7-2/h6,15-18,22-23,27,40H,1,7-14,19-21,24-25H2,2-5H3/t27-,35+,36-/m1/s1
InChIKeyIUBKXMVMIQNSDE-WOCSTVOOSA-N
MW591.79 g/mol
LogP6.55
Rot. Bonds13

About 4-O-butyl 1-O-methyl (2R,3S)-2-[(4S)-5'-hept-6-enyl-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-methylbutanedioate

4-O-butyl 1-O-methyl (2R,3S)-2-[(4S)-5'-hept-6-enyl-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-methylbutanedioate (PubChem CID 153341328) has the molecular formula C36H49NO6 and a molecular weight of 591.79 g/mol. Its IUPAC name is 4-O-butyl 1-O-methyl (2R,3S)-2-[(4S)-5'-hept-6-enyl-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-methylbutanedioate.

Molecular Properties

Compound Name4-O-butyl 1-O-methyl (2R,3S)-2-[(4S)-5'-hept-6-enyl-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-methylbutanedioate
PubChem CID153341328
Molecular FormulaC36H49NO6
Molecular Weight591.79 g/mol
Exact Mass591.36
IUPAC Name4-O-butyl 1-O-methyl (2R,3S)-2-[(4S)-5'-hept-6-enyl-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-methylbutanedioate
SMILESC=CCCCCCN1C[C@@]2(CCCc3cc(C)ccc32)COc2ccc([C@@](O)(C(=O)OC)[C@H](C)C(=O)OCCCC)cc21
InChIInChI=1S/C36H49NO6/c1-6-8-10-11-12-20-37-24-35(19-13-14-28-22-26(3)15-17-30(28)35)25-43-32-18-16-29(23-31(32)37)36(40,34(39)41-5)27(4)33(38)42-21-9-7-2/h6,15-18,22-23,27,40H,1,7-14,19-21,24-25H2,2-5H3/t27-,35+,36-/m1/s1
InChIKeyIUBKXMVMIQNSDE-WOCSTVOOSA-N
XLogP6.55
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.79
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-O-butyl 1-O-methyl (2R,3S)-2-[(4S)-5'-hept-6-enyl-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-methylbutanedioate with MolForge

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Related Compounds

(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 139467459
1-O-tert-butyl 5-O-methyl (2R)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate;1-O-tert-butyl 5-O-methyl (2S)-2-[(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]pentanedioate
CID 162194701
methyl 5'-[2,3-dimethyl-4-(methylamino)butyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 130382137
methyl (2R)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-4-oxobutanoate
CID 153341285
methyl (2S)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate;methyl (2R)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate
CID 160661434
(4S)-N-[acetamido-[(2S)-2-methylpent-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
CID 170225905
methyl (2R)-3-amino-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxypropanoate
CID 156622618
methyl (2S)-4-[but-3-enyl(methyl)amino]-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-4-oxobutanoate
CID 156622568
methyl (4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665707
tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 162159072
methyl 5'-[[(1R,2R)-2-(acetyloxymethyl)cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 140924975
methyl (4S)-5'-[[(1R,2R)-2-(acetyloxymethyl)cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 118910211

Frequently Asked Questions

What is the IUPAC name of 4-O-butyl 1-O-methyl (2R,3S)-2-[(4S)-5'-hept-6-enyl-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-methylbutanedioate?
The IUPAC name of 4-O-butyl 1-O-methyl (2R,3S)-2-[(4S)-5'-hept-6-enyl-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-methylbutanedioate (CID 153341328) is 4-O-butyl 1-O-methyl (2R,3S)-2-[(4S)-5'-hept-6-enyl-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-methylbutanedioate.
What is the SMILES notation for 4-O-butyl 1-O-methyl (2R,3S)-2-[(4S)-5'-hept-6-enyl-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-methylbutanedioate?
The canonical SMILES for 4-O-butyl 1-O-methyl (2R,3S)-2-[(4S)-5'-hept-6-enyl-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-methylbutanedioate is C=CCCCCCN1C[C@@]2(CCCc3cc(C)ccc32)COc2ccc([C@@](O)(C(=O)OC)[C@H](C)C(=O)OCCCC)cc21.
What is the InChIKey of 4-O-butyl 1-O-methyl (2R,3S)-2-[(4S)-5'-hept-6-enyl-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-methylbutanedioate?
The InChIKey is IUBKXMVMIQNSDE-WOCSTVOOSA-N. The full InChI is InChI=1S/C36H49NO6/c1-6-8-10-11-12-20-37-24-35(19-13-14-28-22-26(3)15-17-30(28)35)25-43-32-18-16-29(23-31(32)37)36(40,34(39)41-5)27(4)33(38)42-21-9-7-2/h6,15-18,22-23,27,40H,1,7-14,19-21,24-25H2,2-5H3/t27-,35+,36-/m1/s1.
What are the key properties of 4-O-butyl 1-O-methyl (2R,3S)-2-[(4S)-5'-hept-6-enyl-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-methylbutanedioate?
4-O-butyl 1-O-methyl (2R,3S)-2-[(4S)-5'-hept-6-enyl-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-methylbutanedioate has a molecular weight of 591.79 g/mol, XLogP of 6.55, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-butyl 1-O-methyl (2R,3S)-2-[(4S)-5'-hept-6-enyl-7-methylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-methylbutanedioate is sourced from PubChem (CID 153341328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).