tert-butyl (2S,3S,5R,6R,8S)-3-benzoyloxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-6,8-dimethyl-1-oxa-10-azaspiro[4.5]decane-10-carboxylate

C37H49NO7 — CID 11238973

IUPACtert-butyl (2S,3S,5R,6R,8S)-3-benzoyloxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-6,8-dimethyl-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
SMILESC#CC[C@H](C)C[C@H](OCc1ccc(OC)cc1)[C@@H]1O[C@]2(C[C@@H]1OC(=O)c1ccccc1)[C@H](C)C[C@H](C)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C37H49NO7/c1-9-13-25(2)21-31(42-24-28-16-18-30(41-8)19-17-28)33-32(43-34(39)29-14-11-10-12-15-29)22-37(44-33)27(4)20-26(3)23-38(37)35(40)45-36(5,6)7/h1,10-12,14-19,25-27,31-33H,13,20-24H2,2-8H3/t25-,26-,27+,31-,32-,33-,37+/m0/s1
InChIKeyYQGNBPMYEFZTJN-DRRAMILISA-N
MW619.80 g/mol
LogP7.25
Rot. Bonds10

About tert-butyl (2S,3S,5R,6R,8S)-3-benzoyloxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-6,8-dimethyl-1-oxa-10-azaspiro[4.5]decane-10-carboxylate

tert-butyl (2S,3S,5R,6R,8S)-3-benzoyloxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-6,8-dimethyl-1-oxa-10-azaspiro[4.5]decane-10-carboxylate (PubChem CID 11238973) has the molecular formula C37H49NO7 and a molecular weight of 619.80 g/mol. Its IUPAC name is tert-butyl (2S,3S,5R,6R,8S)-3-benzoyloxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-6,8-dimethyl-1-oxa-10-azaspiro[4.5]decane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,5R,6R,8S)-3-benzoyloxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-6,8-dimethyl-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
PubChem CID11238973
Molecular FormulaC37H49NO7
Molecular Weight619.80 g/mol
Exact Mass619.35
IUPAC Nametert-butyl (2S,3S,5R,6R,8S)-3-benzoyloxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-6,8-dimethyl-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
SMILESC#CC[C@H](C)C[C@H](OCc1ccc(OC)cc1)[C@@H]1O[C@]2(C[C@@H]1OC(=O)c1ccccc1)[C@H](C)C[C@H](C)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C37H49NO7/c1-9-13-25(2)21-31(42-24-28-16-18-30(41-8)19-17-28)33-32(43-34(39)29-14-11-10-12-15-29)22-37(44-33)27(4)20-26(3)23-38(37)35(40)45-36(5,6)7/h1,10-12,14-19,25-27,31-33H,13,20-24H2,2-8H3/t25-,26-,27+,31-,32-,33-,37+/m0/s1
InChIKeyYQGNBPMYEFZTJN-DRRAMILISA-N
XLogP7.25
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.80
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3S,5R,6R,8S)-3-benzoyloxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-6,8-dimethyl-1-oxa-10-azaspiro[4.5]decane-10-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate
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Benzyl 2-acetyloxy-3-(4-methoxybenzoyl)oxypiperidine-1-carboxylate
CID 10598574
N-Boc-4-(2-piperidin-4-yl-ethoxy)-benzoic acid benzyl ester
CID 66851740
Methyl 12-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-hydroxyethyl]pyrrolidin-1-yl]-12-oxododec-2-enoate
CID 153638628
Tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]phenoxy]piperidine-1-carboxylate
CID 164571021
Tert-butyl 4-[4-[[4-(4-ethoxycarbonylphenyl)phenoxy]methyl]cyclohexa-2,4-dien-1-yl]oxypiperidine-1-carboxylate
CID 167167288
[(3R,4S,5R,7S,8R)-4-methoxy-7-[(4-methoxyphenyl)methoxy]-2,8-dimethyl-9-oxo-9-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-5-phenylmethoxynonan-3-yl] benzoate
CID 11093686
tert-butyl (2S,3S,5R,6R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-6,8-dimethyl-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
CID 11250639
[(2S,3S)-5-methoxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-5-[(2R,4S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]oxolan-3-yl] benzoate
CID 11479311
tert-butyl (2S,3R,5R,6R,8S)-3-benzoyloxy-6,8-dimethyl-2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]-1-oxa-10-azaspiro[4.5]decane-10-carboxylate
CID 11785344
tert-butyl (2R,5R)-2-[(4-methoxybenzoyl)oxymethyl]-1-oxa-9-azaspiro[4.5]decane-9-carboxylate
CID 71763577

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,5R,6R,8S)-3-benzoyloxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-6,8-dimethyl-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
The IUPAC name of tert-butyl (2S,3S,5R,6R,8S)-3-benzoyloxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-6,8-dimethyl-1-oxa-10-azaspiro[4.5]decane-10-carboxylate (CID 11238973) is tert-butyl (2S,3S,5R,6R,8S)-3-benzoyloxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-6,8-dimethyl-1-oxa-10-azaspiro[4.5]decane-10-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,5R,6R,8S)-3-benzoyloxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-6,8-dimethyl-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,5R,6R,8S)-3-benzoyloxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-6,8-dimethyl-1-oxa-10-azaspiro[4.5]decane-10-carboxylate is C#CC[C@H](C)C[C@H](OCc1ccc(OC)cc1)[C@@H]1O[C@]2(C[C@@H]1OC(=O)c1ccccc1)[C@H](C)C[C@H](C)CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,5R,6R,8S)-3-benzoyloxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-6,8-dimethyl-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
The InChIKey is YQGNBPMYEFZTJN-DRRAMILISA-N. The full InChI is InChI=1S/C37H49NO7/c1-9-13-25(2)21-31(42-24-28-16-18-30(41-8)19-17-28)33-32(43-34(39)29-14-11-10-12-15-29)22-37(44-33)27(4)20-26(3)23-38(37)35(40)45-36(5,6)7/h1,10-12,14-19,25-27,31-33H,13,20-24H2,2-8H3/t25-,26-,27+,31-,32-,33-,37+/m0/s1.
What are the key properties of tert-butyl (2S,3S,5R,6R,8S)-3-benzoyloxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-6,8-dimethyl-1-oxa-10-azaspiro[4.5]decane-10-carboxylate?
tert-butyl (2S,3S,5R,6R,8S)-3-benzoyloxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-6,8-dimethyl-1-oxa-10-azaspiro[4.5]decane-10-carboxylate has a molecular weight of 619.80 g/mol, XLogP of 7.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,5R,6R,8S)-3-benzoyloxy-2-[(1S,3S)-1-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]-6,8-dimethyl-1-oxa-10-azaspiro[4.5]decane-10-carboxylate is sourced from PubChem (CID 11238973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).