tert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C28H47NO8 — CID 121460502

IUPACtert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=C(C)CO[C@H]1[C@H](C)OC(=O)[C@@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCC[C@@H]1OCC(=C)C
InChIInChI=1S/C28H47NO8/c1-18(2)16-33-22-15-13-12-14-21(24(30)35-20(5)23(22)34-17-19(3)4)29(25(31)36-27(6,7)8)26(32)37-28(9,10)11/h20-23H,1,3,12-17H2,2,4-11H3/t20-,21-,22-,23-/m0/s1
InChIKeyQTNKIOLAUPJHNF-MLCQCVOFSA-N
MW525.68 g/mol
LogP5.96
Rot. Bonds7

About tert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 121460502) has the molecular formula C28H47NO8 and a molecular weight of 525.68 g/mol. Its IUPAC name is tert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID121460502
Molecular FormulaC28H47NO8
Molecular Weight525.68 g/mol
Exact Mass525.33
IUPAC Nametert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=C(C)CO[C@H]1[C@H](C)OC(=O)[C@@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCC[C@@H]1OCC(=C)C
InChIInChI=1S/C28H47NO8/c1-18(2)16-33-22-15-13-12-14-21(24(30)35-20(5)23(22)34-17-19(3)4)29(25(31)36-27(6,7)8)26(32)37-28(9,10)11/h20-23H,1,3,12-17H2,2,4-11H3/t20-,21-,22-,23-/m0/s1
InChIKeyQTNKIOLAUPJHNF-MLCQCVOFSA-N
XLogP5.96
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.68
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 121460502) is tert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C=C(C)CO[C@H]1[C@H](C)OC(=O)[C@@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCC[C@@H]1OCC(=C)C.
What is the InChIKey of tert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is QTNKIOLAUPJHNF-MLCQCVOFSA-N. The full InChI is InChI=1S/C28H47NO8/c1-18(2)16-33-22-15-13-12-14-21(24(30)35-20(5)23(22)34-17-19(3)4)29(25(31)36-27(6,7)8)26(32)37-28(9,10)11/h20-23H,1,3,12-17H2,2,4-11H3/t20-,21-,22-,23-/m0/s1.
What are the key properties of tert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 525.68 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 121460502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).