(4S)-4-[(3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-1-en-3-yl]oxolan-2-one

C28H38O3Si — CID 10917363

IUPAC(4S)-4-[(3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-1-en-3-yl]oxolan-2-one
SMILESC=C[C@H]([C@H]1COC(=O)C1)[C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H38O3Si/c1-6-26(23-20-27(29)30-21-23)22(2)14-13-19-31-32(28(3,4)5,24-15-9-7-10-16-24)25-17-11-8-12-18-25/h6-12,15-18,22-23,26H,1,13-14,19-21H2,2-5H3/t22-,23-,26+/m1/s1
InChIKeyVBMKCKHLFFCJJX-PLXFJCCSSA-N
MW450.70 g/mol
LogP5.34
Rot. Bonds10

About (4S)-4-[(3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-1-en-3-yl]oxolan-2-one

(4S)-4-[(3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-1-en-3-yl]oxolan-2-one (PubChem CID 10917363) has the molecular formula C28H38O3Si and a molecular weight of 450.70 g/mol. Its IUPAC name is (4S)-4-[(3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-1-en-3-yl]oxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[(3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-1-en-3-yl]oxolan-2-one
PubChem CID10917363
Molecular FormulaC28H38O3Si
Molecular Weight450.70 g/mol
Exact Mass450.26
IUPAC Name(4S)-4-[(3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-1-en-3-yl]oxolan-2-one
SMILESC=C[C@H]([C@H]1COC(=O)C1)[C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H38O3Si/c1-6-26(23-20-27(29)30-21-23)22(2)14-13-19-31-32(28(3,4)5,24-15-9-7-10-16-24)25-17-11-8-12-18-25/h6-12,15-18,22-23,26H,1,13-14,19-21H2,2-5H3/t22-,23-,26+/m1/s1
InChIKeyVBMKCKHLFFCJJX-PLXFJCCSSA-N
XLogP5.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-1-en-3-yl]oxolan-2-one?
The IUPAC name of (4S)-4-[(3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-1-en-3-yl]oxolan-2-one (CID 10917363) is (4S)-4-[(3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-1-en-3-yl]oxolan-2-one.
What is the SMILES notation for (4S)-4-[(3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-1-en-3-yl]oxolan-2-one?
The canonical SMILES for (4S)-4-[(3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-1-en-3-yl]oxolan-2-one is C=C[C@H]([C@H]1COC(=O)C1)[C@H](C)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4S)-4-[(3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-1-en-3-yl]oxolan-2-one?
The InChIKey is VBMKCKHLFFCJJX-PLXFJCCSSA-N. The full InChI is InChI=1S/C28H38O3Si/c1-6-26(23-20-27(29)30-21-23)22(2)14-13-19-31-32(28(3,4)5,24-15-9-7-10-16-24)25-17-11-8-12-18-25/h6-12,15-18,22-23,26H,1,13-14,19-21H2,2-5H3/t22-,23-,26+/m1/s1.
What are the key properties of (4S)-4-[(3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-1-en-3-yl]oxolan-2-one?
(4S)-4-[(3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-1-en-3-yl]oxolan-2-one has a molecular weight of 450.70 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3S,4R)-7-[tert-butyl(diphenyl)silyl]oxy-4-methylhept-1-en-3-yl]oxolan-2-one is sourced from PubChem (CID 10917363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).