tert-butyl N-[5-[(E)-3-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]-N-ethylcarbamate

C39H63NO8Si — CID 58304939

About tert-butyl N-[5-[(E)-3-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]-N-ethylcarbamate

tert-butyl N-[5-[(E)-3-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]-N-ethylcarbamate (PubChem CID 58304939) has the molecular formula C39H63NO8Si and a molecular weight of 702.02 g/mol. Its IUPAC name is tert-butyl N-[5-[(E)-3-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[(E)-3-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]-N-ethylcarbamate
• PubChem CID: 58304939
• Molecular Formula: C39H63NO8Si
• Molecular Weight: 702.02 g/mol
• Exact Mass: 701.43
• IUPAC Name: tert-butyl N-[5-[(E)-3-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]-N-ethylcarbamate
• SMILES: CCN(C(=O)OC(C)(C)C)c1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)c2c(c1)OC(C)(C)OC2=O
• InChI: InChI=1S/C39H63NO8Si/c1-17-40(35(42)47-36(5,6)7)29-23-28(32-31(24-29)44-39(13,14)46-34(32)41)19-18-20-30-33(45-38(11,12)43-30)26(3)22-21-25(2)27(4)48-49(15,16)37(8,9)10/h18-19,21-27,30,33H,17,20H2,1-16H3/b19-18+,22-21-/t25-,26?,27+,30+,33-/m1/s1
• InChIKey: NSINRFQFJPAKKB-JHSXQJHZSA-N
• XLogP: 9.90
• TPSA: 92.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.02
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(E)-3-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]-N-ethylcarbamate?

The IUPAC name of tert-butyl N-[5-[(E)-3-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]-N-ethylcarbamate (CID 58304939) is tert-butyl N-[5-[(E)-3-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]-N-ethylcarbamate.

What is the SMILES notation for tert-butyl N-[5-[(E)-3-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]-N-ethylcarbamate?

The canonical SMILES for tert-butyl N-[5-[(E)-3-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)c2c(c1)OC(C)(C)OC2=O.

What is the InChIKey of tert-butyl N-[5-[(E)-3-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]-N-ethylcarbamate?

The InChIKey is NSINRFQFJPAKKB-JHSXQJHZSA-N. The full InChI is InChI=1S/C39H63NO8Si/c1-17-40(35(42)47-36(5,6)7)29-23-28(32-31(24-29)44-39(13,14)46-34(32)41)19-18-20-30-33(45-38(11,12)43-30)26(3)22-21-25(2)27(4)48-49(15,16)37(8,9)10/h18-19,21-27,30,33H,17,20H2,1-16H3/b19-18+,22-21-/t25-,26?,27+,30+,33-/m1/s1.

What are the key properties of tert-butyl N-[5-[(E)-3-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]-N-ethylcarbamate?

tert-butyl N-[5-[(E)-3-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]-N-ethylcarbamate has a molecular weight of 702.02 g/mol, XLogP of 9.90, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[(E)-3-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]-N-ethylcarbamate is sourced from PubChem (CID 58304939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).