2-trimethylsilylethyl (2R,4aS,8aS)-2-hexyl-8a-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-tri(propan-2-yl)silyloxy-2,4a,5,6,7,8-hexahydroquinoline-1-carboxylate

C34H63NO5Si2 — CID 46914556

IUPAC2-trimethylsilylethyl (2R,4aS,8aS)-2-hexyl-8a-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-tri(propan-2-yl)silyloxy-2,4a,5,6,7,8-hexahydroquinoline-1-carboxylate
SMILESCCCCCC[C@@H]1C=C(O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2CCCC[C@@]2(/C=C/C(=O)OC)N1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C34H63NO5Si2/c1-12-13-14-15-18-29-25-31(40-42(26(2)3,27(4)5)28(6)7)30-19-16-17-21-34(30,22-20-32(36)38-8)35(29)33(37)39-23-24-41(9,10)11/h20,22,25-30H,12-19,21,23-24H2,1-11H3/b22-20+/t29-,30-,34+/m1/s1
InChIKeyNKNKPDGOCNXVQB-KGUDVGBDSA-N
MW622.05 g/mol
LogP9.85
Rot. Bonds15

About 2-trimethylsilylethyl (2R,4aS,8aS)-2-hexyl-8a-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-tri(propan-2-yl)silyloxy-2,4a,5,6,7,8-hexahydroquinoline-1-carboxylate

2-trimethylsilylethyl (2R,4aS,8aS)-2-hexyl-8a-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-tri(propan-2-yl)silyloxy-2,4a,5,6,7,8-hexahydroquinoline-1-carboxylate (PubChem CID 46914556) has the molecular formula C34H63NO5Si2 and a molecular weight of 622.05 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2R,4aS,8aS)-2-hexyl-8a-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-tri(propan-2-yl)silyloxy-2,4a,5,6,7,8-hexahydroquinoline-1-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2R,4aS,8aS)-2-hexyl-8a-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-tri(propan-2-yl)silyloxy-2,4a,5,6,7,8-hexahydroquinoline-1-carboxylate
PubChem CID46914556
Molecular FormulaC34H63NO5Si2
Molecular Weight622.05 g/mol
Exact Mass621.42
IUPAC Name2-trimethylsilylethyl (2R,4aS,8aS)-2-hexyl-8a-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-tri(propan-2-yl)silyloxy-2,4a,5,6,7,8-hexahydroquinoline-1-carboxylate
SMILESCCCCCC[C@@H]1C=C(O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2CCCC[C@@]2(/C=C/C(=O)OC)N1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C34H63NO5Si2/c1-12-13-14-15-18-29-25-31(40-42(26(2)3,27(4)5)28(6)7)30-19-16-17-21-34(30,22-20-32(36)38-8)35(29)33(37)39-23-24-41(9,10)11/h20,22,25-30H,12-19,21,23-24H2,1-11H3/b22-20+/t29-,30-,34+/m1/s1
InChIKeyNKNKPDGOCNXVQB-KGUDVGBDSA-N
XLogP9.85
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.05
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2R,4aS,8aS)-2-hexyl-8a-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-tri(propan-2-yl)silyloxy-2,4a,5,6,7,8-hexahydroquinoline-1-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (2R,4aS,8aS)-2-hexyl-8a-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-tri(propan-2-yl)silyloxy-2,4a,5,6,7,8-hexahydroquinoline-1-carboxylate (CID 46914556) is 2-trimethylsilylethyl (2R,4aS,8aS)-2-hexyl-8a-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-tri(propan-2-yl)silyloxy-2,4a,5,6,7,8-hexahydroquinoline-1-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (2R,4aS,8aS)-2-hexyl-8a-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-tri(propan-2-yl)silyloxy-2,4a,5,6,7,8-hexahydroquinoline-1-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (2R,4aS,8aS)-2-hexyl-8a-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-tri(propan-2-yl)silyloxy-2,4a,5,6,7,8-hexahydroquinoline-1-carboxylate is CCCCCC[C@@H]1C=C(O[Si](C(C)C)(C(C)C)C(C)C)[C@H]2CCCC[C@@]2(/C=C/C(=O)OC)N1C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (2R,4aS,8aS)-2-hexyl-8a-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-tri(propan-2-yl)silyloxy-2,4a,5,6,7,8-hexahydroquinoline-1-carboxylate?
The InChIKey is NKNKPDGOCNXVQB-KGUDVGBDSA-N. The full InChI is InChI=1S/C34H63NO5Si2/c1-12-13-14-15-18-29-25-31(40-42(26(2)3,27(4)5)28(6)7)30-19-16-17-21-34(30,22-20-32(36)38-8)35(29)33(37)39-23-24-41(9,10)11/h20,22,25-30H,12-19,21,23-24H2,1-11H3/b22-20+/t29-,30-,34+/m1/s1.
What are the key properties of 2-trimethylsilylethyl (2R,4aS,8aS)-2-hexyl-8a-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-tri(propan-2-yl)silyloxy-2,4a,5,6,7,8-hexahydroquinoline-1-carboxylate?
2-trimethylsilylethyl (2R,4aS,8aS)-2-hexyl-8a-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-tri(propan-2-yl)silyloxy-2,4a,5,6,7,8-hexahydroquinoline-1-carboxylate has a molecular weight of 622.05 g/mol, XLogP of 9.85, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2R,4aS,8aS)-2-hexyl-8a-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-tri(propan-2-yl)silyloxy-2,4a,5,6,7,8-hexahydroquinoline-1-carboxylate is sourced from PubChem (CID 46914556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).