(4S)-3-[(E,4S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C33H45NO6Si — CID 10325878

IUPAC(4S)-3-[(E,4S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)/C=C/[C@H](C)[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C33H45NO6Si/c1-23(2)27-21-37-31(36)34(27)29(35)20-19-24(3)30(28-22-38-33(7,8)39-28)40-41(32(4,5)6,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-20,23-24,27-28,30H,21-22H2,1-8H3/b20-19+/t24-,27+,28+,30-/m0/s1
InChIKeyQXEJVGHIFNIACU-XVKHCZMPSA-N
MW579.81 g/mol
LogP5.28
Rot. Bonds9

About (4S)-3-[(E,4S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(E,4S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 10325878) has the molecular formula C33H45NO6Si and a molecular weight of 579.81 g/mol. Its IUPAC name is (4S)-3-[(E,4S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(E,4S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID10325878
Molecular FormulaC33H45NO6Si
Molecular Weight579.81 g/mol
Exact Mass579.30
IUPAC Name(4S)-3-[(E,4S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)/C=C/[C@H](C)[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C33H45NO6Si/c1-23(2)27-21-37-31(36)34(27)29(35)20-19-24(3)30(28-22-38-33(7,8)39-28)40-41(32(4,5)6,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-20,23-24,27-28,30H,21-22H2,1-8H3/b20-19+/t24-,27+,28+,30-/m0/s1
InChIKeyQXEJVGHIFNIACU-XVKHCZMPSA-N
XLogP5.28
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.81
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (4S)-3-[(E,4S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(E,4S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 10325878) is (4S)-3-[(E,4S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(E,4S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(E,4S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)/C=C/[C@H](C)[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of (4S)-3-[(E,4S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is QXEJVGHIFNIACU-XVKHCZMPSA-N. The full InChI is InChI=1S/C33H45NO6Si/c1-23(2)27-21-37-31(36)34(27)29(35)20-19-24(3)30(28-22-38-33(7,8)39-28)40-41(32(4,5)6,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-20,23-24,27-28,30H,21-22H2,1-8H3/b20-19+/t24-,27+,28+,30-/m0/s1.
What are the key properties of (4S)-3-[(E,4S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(E,4S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 579.81 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E,4S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10325878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).