tert-butyl N-[(1S,2Z,4E,6S,7S)-1-[(2R,3S,4R)-3-[dimethyl(phenyl)silyl]-4-methyloxolan-2-yl]-7-methoxy-4,6-dimethyl-8-phenylocta-2,4-dienyl]carbamate

C35H51NO4Si — CID 10793304

IUPACtert-butyl N-[(1S,2Z,4E,6S,7S)-1-[(2R,3S,4R)-3-[dimethyl(phenyl)silyl]-4-methyloxolan-2-yl]-7-methoxy-4,6-dimethyl-8-phenylocta-2,4-dienyl]carbamate
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C\[C@H](NC(=O)OC(C)(C)C)[C@H]1OC[C@@H](C)[C@@H]1[Si](C)(C)c1ccccc1
InChIInChI=1S/C35H51NO4Si/c1-25(22-26(2)31(38-7)23-28-16-12-10-13-17-28)20-21-30(36-34(37)40-35(4,5)6)32-33(27(3)24-39-32)41(8,9)29-18-14-11-15-19-29/h10-22,26-27,30-33H,23-24H2,1-9H3,(H,36,37)/b21-20-,25-22+/t26-,27+,30-,31-,32+,33-/m0/s1
InChIKeySMDPHOMUONUUOC-IEJZQRCRSA-N
MW577.88 g/mol
LogP7.30
Rot. Bonds11

About tert-butyl N-[(1S,2Z,4E,6S,7S)-1-[(2R,3S,4R)-3-[dimethyl(phenyl)silyl]-4-methyloxolan-2-yl]-7-methoxy-4,6-dimethyl-8-phenylocta-2,4-dienyl]carbamate

tert-butyl N-[(1S,2Z,4E,6S,7S)-1-[(2R,3S,4R)-3-[dimethyl(phenyl)silyl]-4-methyloxolan-2-yl]-7-methoxy-4,6-dimethyl-8-phenylocta-2,4-dienyl]carbamate (PubChem CID 10793304) has the molecular formula C35H51NO4Si and a molecular weight of 577.88 g/mol. Its IUPAC name is tert-butyl N-[(1S,2Z,4E,6S,7S)-1-[(2R,3S,4R)-3-[dimethyl(phenyl)silyl]-4-methyloxolan-2-yl]-7-methoxy-4,6-dimethyl-8-phenylocta-2,4-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2Z,4E,6S,7S)-1-[(2R,3S,4R)-3-[dimethyl(phenyl)silyl]-4-methyloxolan-2-yl]-7-methoxy-4,6-dimethyl-8-phenylocta-2,4-dienyl]carbamate
PubChem CID10793304
Molecular FormulaC35H51NO4Si
Molecular Weight577.88 g/mol
Exact Mass577.36
IUPAC Nametert-butyl N-[(1S,2Z,4E,6S,7S)-1-[(2R,3S,4R)-3-[dimethyl(phenyl)silyl]-4-methyloxolan-2-yl]-7-methoxy-4,6-dimethyl-8-phenylocta-2,4-dienyl]carbamate
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C\[C@H](NC(=O)OC(C)(C)C)[C@H]1OC[C@@H](C)[C@@H]1[Si](C)(C)c1ccccc1
InChIInChI=1S/C35H51NO4Si/c1-25(22-26(2)31(38-7)23-28-16-12-10-13-17-28)20-21-30(36-34(37)40-35(4,5)6)32-33(27(3)24-39-32)41(8,9)29-18-14-11-15-19-29/h10-22,26-27,30-33H,23-24H2,1-9H3,(H,36,37)/b21-20-,25-22+/t26-,27+,30-,31-,32+,33-/m0/s1
InChIKeySMDPHOMUONUUOC-IEJZQRCRSA-N
XLogP7.30
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.88
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2Z,4E,6S,7S)-1-[(2R,3S,4R)-3-[dimethyl(phenyl)silyl]-4-methyloxolan-2-yl]-7-methoxy-4,6-dimethyl-8-phenylocta-2,4-dienyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2Z,4E,6S,7S)-1-[(2R,3S,4R)-3-[dimethyl(phenyl)silyl]-4-methyloxolan-2-yl]-7-methoxy-4,6-dimethyl-8-phenylocta-2,4-dienyl]carbamate (CID 10793304) is tert-butyl N-[(1S,2Z,4E,6S,7S)-1-[(2R,3S,4R)-3-[dimethyl(phenyl)silyl]-4-methyloxolan-2-yl]-7-methoxy-4,6-dimethyl-8-phenylocta-2,4-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2Z,4E,6S,7S)-1-[(2R,3S,4R)-3-[dimethyl(phenyl)silyl]-4-methyloxolan-2-yl]-7-methoxy-4,6-dimethyl-8-phenylocta-2,4-dienyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2Z,4E,6S,7S)-1-[(2R,3S,4R)-3-[dimethyl(phenyl)silyl]-4-methyloxolan-2-yl]-7-methoxy-4,6-dimethyl-8-phenylocta-2,4-dienyl]carbamate is CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C\[C@H](NC(=O)OC(C)(C)C)[C@H]1OC[C@@H](C)[C@@H]1[Si](C)(C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S,2Z,4E,6S,7S)-1-[(2R,3S,4R)-3-[dimethyl(phenyl)silyl]-4-methyloxolan-2-yl]-7-methoxy-4,6-dimethyl-8-phenylocta-2,4-dienyl]carbamate?
The InChIKey is SMDPHOMUONUUOC-IEJZQRCRSA-N. The full InChI is InChI=1S/C35H51NO4Si/c1-25(22-26(2)31(38-7)23-28-16-12-10-13-17-28)20-21-30(36-34(37)40-35(4,5)6)32-33(27(3)24-39-32)41(8,9)29-18-14-11-15-19-29/h10-22,26-27,30-33H,23-24H2,1-9H3,(H,36,37)/b21-20-,25-22+/t26-,27+,30-,31-,32+,33-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2Z,4E,6S,7S)-1-[(2R,3S,4R)-3-[dimethyl(phenyl)silyl]-4-methyloxolan-2-yl]-7-methoxy-4,6-dimethyl-8-phenylocta-2,4-dienyl]carbamate?
tert-butyl N-[(1S,2Z,4E,6S,7S)-1-[(2R,3S,4R)-3-[dimethyl(phenyl)silyl]-4-methyloxolan-2-yl]-7-methoxy-4,6-dimethyl-8-phenylocta-2,4-dienyl]carbamate has a molecular weight of 577.88 g/mol, XLogP of 7.30, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2Z,4E,6S,7S)-1-[(2R,3S,4R)-3-[dimethyl(phenyl)silyl]-4-methyloxolan-2-yl]-7-methoxy-4,6-dimethyl-8-phenylocta-2,4-dienyl]carbamate is sourced from PubChem (CID 10793304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).