tert-butyl N-[(4S,5S)-2,2-dimethyl-4-[(E)-2-methyl-3-[(2S,6R)-4-methylidene-6-(3-trimethylsilylprop-2-ynyl)oxan-2-yl]prop-2-enyl]-1,3-dioxan-5-yl]carbamate

C27H45NO5Si — CID 6917334

IUPACtert-butyl N-[(4S,5S)-2,2-dimethyl-4-[(E)-2-methyl-3-[(2S,6R)-4-methylidene-6-(3-trimethylsilylprop-2-ynyl)oxan-2-yl]prop-2-enyl]-1,3-dioxan-5-yl]carbamate
SMILESC=C1C[C@H](CC#C[Si](C)(C)C)O[C@H](/C=C(\C)C[C@@H]2OC(C)(C)OC[C@@H]2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H45NO5Si/c1-19-14-21(12-11-13-34(8,9)10)31-22(15-19)16-20(2)17-24-23(18-30-27(6,7)32-24)28-25(29)33-26(3,4)5/h16,21-24H,1,12,14-15,17-18H2,2-10H3,(H,28,29)/b20-16+/t21-,22-,23-,24-/m0/s1
InChIKeyQFPRHCCYYWTTRV-SKPRFARXSA-N
MW491.75 g/mol
LogP5.74
Rot. Bonds5

About tert-butyl N-[(4S,5S)-2,2-dimethyl-4-[(E)-2-methyl-3-[(2S,6R)-4-methylidene-6-(3-trimethylsilylprop-2-ynyl)oxan-2-yl]prop-2-enyl]-1,3-dioxan-5-yl]carbamate

tert-butyl N-[(4S,5S)-2,2-dimethyl-4-[(E)-2-methyl-3-[(2S,6R)-4-methylidene-6-(3-trimethylsilylprop-2-ynyl)oxan-2-yl]prop-2-enyl]-1,3-dioxan-5-yl]carbamate (PubChem CID 6917334) has the molecular formula C27H45NO5Si and a molecular weight of 491.75 g/mol. Its IUPAC name is tert-butyl N-[(4S,5S)-2,2-dimethyl-4-[(E)-2-methyl-3-[(2S,6R)-4-methylidene-6-(3-trimethylsilylprop-2-ynyl)oxan-2-yl]prop-2-enyl]-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5S)-2,2-dimethyl-4-[(E)-2-methyl-3-[(2S,6R)-4-methylidene-6-(3-trimethylsilylprop-2-ynyl)oxan-2-yl]prop-2-enyl]-1,3-dioxan-5-yl]carbamate
PubChem CID6917334
Molecular FormulaC27H45NO5Si
Molecular Weight491.75 g/mol
Exact Mass491.31
IUPAC Nametert-butyl N-[(4S,5S)-2,2-dimethyl-4-[(E)-2-methyl-3-[(2S,6R)-4-methylidene-6-(3-trimethylsilylprop-2-ynyl)oxan-2-yl]prop-2-enyl]-1,3-dioxan-5-yl]carbamate
SMILESC=C1C[C@H](CC#C[Si](C)(C)C)O[C@H](/C=C(\C)C[C@@H]2OC(C)(C)OC[C@@H]2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H45NO5Si/c1-19-14-21(12-11-13-34(8,9)10)31-22(15-19)16-20(2)17-24-23(18-30-27(6,7)32-24)28-25(29)33-26(3,4)5/h16,21-24H,1,12,14-15,17-18H2,2-10H3,(H,28,29)/b20-16+/t21-,22-,23-,24-/m0/s1
InChIKeyQFPRHCCYYWTTRV-SKPRFARXSA-N
XLogP5.74
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.75
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]acetate
CID 102166668
tert-butyl N-(2,2-dimethyl-1,3-dioxan-5-yl)carbamate
CID 68605714
tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate
CID 24774076
ethyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 11336027
tert-butyl N-[(4S,5R)-4-(4-bromo-7-methyl-6-prop-2-enoxy-1,3-benzodioxol-5-yl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 102256319
trans-methyl (1S,2S)-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 124527040
(E)-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-2-yn-1-ol
CID 46837952
tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate
CID 69193257
tert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate
CID 46205783
tert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate
CID 69193963
tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]carbamate
CID 58959909
tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate
CID 59094980

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,5S)-2,2-dimethyl-4-[(E)-2-methyl-3-[(2S,6R)-4-methylidene-6-(3-trimethylsilylprop-2-ynyl)oxan-2-yl]prop-2-enyl]-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,5S)-2,2-dimethyl-4-[(E)-2-methyl-3-[(2S,6R)-4-methylidene-6-(3-trimethylsilylprop-2-ynyl)oxan-2-yl]prop-2-enyl]-1,3-dioxan-5-yl]carbamate (CID 6917334) is tert-butyl N-[(4S,5S)-2,2-dimethyl-4-[(E)-2-methyl-3-[(2S,6R)-4-methylidene-6-(3-trimethylsilylprop-2-ynyl)oxan-2-yl]prop-2-enyl]-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5S)-2,2-dimethyl-4-[(E)-2-methyl-3-[(2S,6R)-4-methylidene-6-(3-trimethylsilylprop-2-ynyl)oxan-2-yl]prop-2-enyl]-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5S)-2,2-dimethyl-4-[(E)-2-methyl-3-[(2S,6R)-4-methylidene-6-(3-trimethylsilylprop-2-ynyl)oxan-2-yl]prop-2-enyl]-1,3-dioxan-5-yl]carbamate is C=C1C[C@H](CC#C[Si](C)(C)C)O[C@H](/C=C(\C)C[C@@H]2OC(C)(C)OC[C@@H]2NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(4S,5S)-2,2-dimethyl-4-[(E)-2-methyl-3-[(2S,6R)-4-methylidene-6-(3-trimethylsilylprop-2-ynyl)oxan-2-yl]prop-2-enyl]-1,3-dioxan-5-yl]carbamate?
The InChIKey is QFPRHCCYYWTTRV-SKPRFARXSA-N. The full InChI is InChI=1S/C27H45NO5Si/c1-19-14-21(12-11-13-34(8,9)10)31-22(15-19)16-20(2)17-24-23(18-30-27(6,7)32-24)28-25(29)33-26(3,4)5/h16,21-24H,1,12,14-15,17-18H2,2-10H3,(H,28,29)/b20-16+/t21-,22-,23-,24-/m0/s1.
What are the key properties of tert-butyl N-[(4S,5S)-2,2-dimethyl-4-[(E)-2-methyl-3-[(2S,6R)-4-methylidene-6-(3-trimethylsilylprop-2-ynyl)oxan-2-yl]prop-2-enyl]-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[(4S,5S)-2,2-dimethyl-4-[(E)-2-methyl-3-[(2S,6R)-4-methylidene-6-(3-trimethylsilylprop-2-ynyl)oxan-2-yl]prop-2-enyl]-1,3-dioxan-5-yl]carbamate has a molecular weight of 491.75 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5S)-2,2-dimethyl-4-[(E)-2-methyl-3-[(2S,6R)-4-methylidene-6-(3-trimethylsilylprop-2-ynyl)oxan-2-yl]prop-2-enyl]-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 6917334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).