tert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate

C28H36O6 — CID 10695604

IUPACtert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate
SMILESC=C(C[C@@H](OC(=O)OC(C)(C)C)c1ccccc1)C[C@@H](OC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C28H36O6/c1-20(18-23(21-14-10-8-11-15-21)31-25(29)33-27(2,3)4)19-24(22-16-12-9-13-17-22)32-26(30)34-28(5,6)7/h8-17,23-24H,1,18-19H2,2-7H3/t23-,24-/m1/s1
InChIKeyVGBPSDMEWHZSJF-DNQXCXABSA-N
MW468.59 g/mol
LogP7.71
Rot. Bonds8

About tert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate

tert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate (PubChem CID 10695604) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is tert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate.

Molecular Properties

Compound Nametert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate
PubChem CID10695604
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Nametert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate
SMILESC=C(C[C@@H](OC(=O)OC(C)(C)C)c1ccccc1)C[C@@H](OC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C28H36O6/c1-20(18-23(21-14-10-8-11-15-21)31-25(29)33-27(2,3)4)19-24(22-16-12-9-13-17-22)32-26(30)34-28(5,6)7/h8-17,23-24H,1,18-19H2,2-7H3/t23-,24-/m1/s1
InChIKeyVGBPSDMEWHZSJF-DNQXCXABSA-N
XLogP7.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate with MolForge

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Related Compounds

tert-butyl [(1S)-1-phenylprop-2-enyl] carbonate
CID 25140708
methyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy-phenylmethyl]prop-2-enoate
CID 11323789
tert-butyl (2,3,3-trifluoro-1-phenylprop-2-enyl) carbonate
CID 122223212
tert-butyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylethyl]-5-oxo-1,2,4-triazole-4-carboxylate
CID 10716955
tert-butyl (2,2,2-trifluoro-1-phenylethyl) carbonate;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
CID 118686428
(2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate
CID 174500905
tert-butyl [(3R)-2-phenylhex-1-en-5-yn-3-yl] carbonate
CID 102380805
tert-butyl 3-phenylpropyl carbonate
CID 24789021
5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate
CID 23215703
1-O-benzhydryl 3-O-tert-butyl propanedioate
CID 71746700
tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
CID 162418431
tert-butyl N-(1-phenylbut-3-enoxy)carbamate
CID 11173083

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate?
The IUPAC name of tert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate (CID 10695604) is tert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate.
What is the SMILES notation for tert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate?
The canonical SMILES for tert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate is C=C(C[C@@H](OC(=O)OC(C)(C)C)c1ccccc1)C[C@@H](OC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate?
The InChIKey is VGBPSDMEWHZSJF-DNQXCXABSA-N. The full InChI is InChI=1S/C28H36O6/c1-20(18-23(21-14-10-8-11-15-21)31-25(29)33-27(2,3)4)19-24(22-16-12-9-13-17-22)32-26(30)34-28(5,6)7/h8-17,23-24H,1,18-19H2,2-7H3/t23-,24-/m1/s1.
What are the key properties of tert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate?
tert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate has a molecular weight of 468.59 g/mol, XLogP of 7.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(1R,5R)-3-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,5-diphenylpentyl] carbonate is sourced from PubChem (CID 10695604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).