(4S)-3-[(3R,3aS,4R,5S)-2,2-ditert-butyl-3,4-dimethyl-7-phenyl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;ethoxyethane

C46H63NO5Si — CID 139092221

IUPAC(4S)-3-[(3R,3aS,4R,5S)-2,2-ditert-butyl-3,4-dimethyl-7-phenyl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;ethoxyethane
SMILESCC(C)[C@@H]1N(C(=O)[C@H]2CC(c3ccccc3)=C3O[Si](C(C)(C)C)(C(C)(C)C)[C@H](C)[C@H]3[C@@H]2C)C(=O)OC1(c1ccccc1)c1ccccc1.CCOCC
InChIInChI=1S/C42H53NO4Si.C4H10O/c1-27(2)37-42(31-22-16-12-17-23-31,32-24-18-13-19-25-32)46-39(45)43(37)38(44)33-26-34(30-20-14-11-15-21-30)36-35(28(33)3)29(4)48(47-36,40(5,6)7)41(8,9)10;1-3-5-4-2/h11-25,27-29,33,35,37H,26H2,1-10H3;3-4H2,1-2H3/t28-,29-,33+,35-,37+;/m1./s1
InChIKeyIHKZEAAYNAJZIN-NRSVYUJYSA-N
MW738.10 g/mol
LogP11.63
Rot. Bonds7

About (4S)-3-[(3R,3aS,4R,5S)-2,2-ditert-butyl-3,4-dimethyl-7-phenyl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;ethoxyethane

(4S)-3-[(3R,3aS,4R,5S)-2,2-ditert-butyl-3,4-dimethyl-7-phenyl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;ethoxyethane (PubChem CID 139092221) has the molecular formula C46H63NO5Si and a molecular weight of 738.10 g/mol. Its IUPAC name is (4S)-3-[(3R,3aS,4R,5S)-2,2-ditert-butyl-3,4-dimethyl-7-phenyl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;ethoxyethane.

Molecular Properties

Compound Name(4S)-3-[(3R,3aS,4R,5S)-2,2-ditert-butyl-3,4-dimethyl-7-phenyl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;ethoxyethane
PubChem CID139092221
Molecular FormulaC46H63NO5Si
Molecular Weight738.10 g/mol
Exact Mass737.45
IUPAC Name(4S)-3-[(3R,3aS,4R,5S)-2,2-ditert-butyl-3,4-dimethyl-7-phenyl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;ethoxyethane
SMILESCC(C)[C@@H]1N(C(=O)[C@H]2CC(c3ccccc3)=C3O[Si](C(C)(C)C)(C(C)(C)C)[C@H](C)[C@H]3[C@@H]2C)C(=O)OC1(c1ccccc1)c1ccccc1.CCOCC
InChIInChI=1S/C42H53NO4Si.C4H10O/c1-27(2)37-42(31-22-16-12-17-23-31,32-24-18-13-19-25-32)46-39(45)43(37)38(44)33-26-34(30-20-14-11-15-21-30)36-35(28(33)3)29(4)48(47-36,40(5,6)7)41(8,9)10;1-3-5-4-2/h11-25,27-29,33,35,37H,26H2,1-10H3;3-4H2,1-2H3/t28-,29-,33+,35-,37+;/m1./s1
InChIKeyIHKZEAAYNAJZIN-NRSVYUJYSA-N
XLogP11.63
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.10
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-3-[(3R,3aS,4R,5S)-2,2-ditert-butyl-3,4-dimethyl-7-phenyl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;ethoxyethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(3R,3aS,4R,5S)-2,2-ditert-butyl-3,4-dimethyl-7-phenyl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;ethoxyethane?
The IUPAC name of (4S)-3-[(3R,3aS,4R,5S)-2,2-ditert-butyl-3,4-dimethyl-7-phenyl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;ethoxyethane (CID 139092221) is (4S)-3-[(3R,3aS,4R,5S)-2,2-ditert-butyl-3,4-dimethyl-7-phenyl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;ethoxyethane.
What is the SMILES notation for (4S)-3-[(3R,3aS,4R,5S)-2,2-ditert-butyl-3,4-dimethyl-7-phenyl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;ethoxyethane?
The canonical SMILES for (4S)-3-[(3R,3aS,4R,5S)-2,2-ditert-butyl-3,4-dimethyl-7-phenyl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;ethoxyethane is CC(C)[C@@H]1N(C(=O)[C@H]2CC(c3ccccc3)=C3O[Si](C(C)(C)C)(C(C)(C)C)[C@H](C)[C@H]3[C@@H]2C)C(=O)OC1(c1ccccc1)c1ccccc1.CCOCC.
What is the InChIKey of (4S)-3-[(3R,3aS,4R,5S)-2,2-ditert-butyl-3,4-dimethyl-7-phenyl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;ethoxyethane?
The InChIKey is IHKZEAAYNAJZIN-NRSVYUJYSA-N. The full InChI is InChI=1S/C42H53NO4Si.C4H10O/c1-27(2)37-42(31-22-16-12-17-23-31,32-24-18-13-19-25-32)46-39(45)43(37)38(44)33-26-34(30-20-14-11-15-21-30)36-35(28(33)3)29(4)48(47-36,40(5,6)7)41(8,9)10;1-3-5-4-2/h11-25,27-29,33,35,37H,26H2,1-10H3;3-4H2,1-2H3/t28-,29-,33+,35-,37+;/m1./s1.
What are the key properties of (4S)-3-[(3R,3aS,4R,5S)-2,2-ditert-butyl-3,4-dimethyl-7-phenyl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;ethoxyethane?
(4S)-3-[(3R,3aS,4R,5S)-2,2-ditert-butyl-3,4-dimethyl-7-phenyl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;ethoxyethane has a molecular weight of 738.10 g/mol, XLogP of 11.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(3R,3aS,4R,5S)-2,2-ditert-butyl-3,4-dimethyl-7-phenyl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;ethoxyethane is sourced from PubChem (CID 139092221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).