(4R,5S)-3-methylidene-5-(5-phenylmethoxypent-1-en-2-yl)-4-(3-trimethylsilylbut-3-enyl)oxan-2-one

C25H36O3Si — CID 101380755

IUPAC(4R,5S)-3-methylidene-5-(5-phenylmethoxypent-1-en-2-yl)-4-(3-trimethylsilylbut-3-enyl)oxan-2-one
SMILESC=C(CCCOCc1ccccc1)[C@H]1COC(=O)C(=C)[C@@H]1CCC(=C)[Si](C)(C)C
InChIInChI=1S/C25H36O3Si/c1-19(11-10-16-27-17-22-12-8-7-9-13-22)24-18-28-25(26)21(3)23(24)15-14-20(2)29(4,5)6/h7-9,12-13,23-24H,1-3,10-11,14-18H2,4-6H3/t23-,24+/m0/s1
InChIKeyLIHOJVMDEFFCIV-BJKOFHAPSA-N
MW412.65 g/mol
LogP6.10
Rot. Bonds11

About (4R,5S)-3-methylidene-5-(5-phenylmethoxypent-1-en-2-yl)-4-(3-trimethylsilylbut-3-enyl)oxan-2-one

(4R,5S)-3-methylidene-5-(5-phenylmethoxypent-1-en-2-yl)-4-(3-trimethylsilylbut-3-enyl)oxan-2-one (PubChem CID 101380755) has the molecular formula C25H36O3Si and a molecular weight of 412.65 g/mol. Its IUPAC name is (4R,5S)-3-methylidene-5-(5-phenylmethoxypent-1-en-2-yl)-4-(3-trimethylsilylbut-3-enyl)oxan-2-one.

Molecular Properties

Compound Name(4R,5S)-3-methylidene-5-(5-phenylmethoxypent-1-en-2-yl)-4-(3-trimethylsilylbut-3-enyl)oxan-2-one
PubChem CID101380755
Molecular FormulaC25H36O3Si
Molecular Weight412.65 g/mol
Exact Mass412.24
IUPAC Name(4R,5S)-3-methylidene-5-(5-phenylmethoxypent-1-en-2-yl)-4-(3-trimethylsilylbut-3-enyl)oxan-2-one
SMILESC=C(CCCOCc1ccccc1)[C@H]1COC(=O)C(=C)[C@@H]1CCC(=C)[Si](C)(C)C
InChIInChI=1S/C25H36O3Si/c1-19(11-10-16-27-17-22-12-8-7-9-13-22)24-18-28-25(26)21(3)23(24)15-14-20(2)29(4,5)6/h7-9,12-13,23-24H,1-3,10-11,14-18H2,4-6H3/t23-,24+/m0/s1
InChIKeyLIHOJVMDEFFCIV-BJKOFHAPSA-N
XLogP6.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.65
LogP ≤ 56.10
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-methylidene-5-(5-phenylmethoxypent-1-en-2-yl)-4-(3-trimethylsilylbut-3-enyl)oxan-2-one?
The IUPAC name of (4R,5S)-3-methylidene-5-(5-phenylmethoxypent-1-en-2-yl)-4-(3-trimethylsilylbut-3-enyl)oxan-2-one (CID 101380755) is (4R,5S)-3-methylidene-5-(5-phenylmethoxypent-1-en-2-yl)-4-(3-trimethylsilylbut-3-enyl)oxan-2-one.
What is the SMILES notation for (4R,5S)-3-methylidene-5-(5-phenylmethoxypent-1-en-2-yl)-4-(3-trimethylsilylbut-3-enyl)oxan-2-one?
The canonical SMILES for (4R,5S)-3-methylidene-5-(5-phenylmethoxypent-1-en-2-yl)-4-(3-trimethylsilylbut-3-enyl)oxan-2-one is C=C(CCCOCc1ccccc1)[C@H]1COC(=O)C(=C)[C@@H]1CCC(=C)[Si](C)(C)C.
What is the InChIKey of (4R,5S)-3-methylidene-5-(5-phenylmethoxypent-1-en-2-yl)-4-(3-trimethylsilylbut-3-enyl)oxan-2-one?
The InChIKey is LIHOJVMDEFFCIV-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H36O3Si/c1-19(11-10-16-27-17-22-12-8-7-9-13-22)24-18-28-25(26)21(3)23(24)15-14-20(2)29(4,5)6/h7-9,12-13,23-24H,1-3,10-11,14-18H2,4-6H3/t23-,24+/m0/s1.
What are the key properties of (4R,5S)-3-methylidene-5-(5-phenylmethoxypent-1-en-2-yl)-4-(3-trimethylsilylbut-3-enyl)oxan-2-one?
(4R,5S)-3-methylidene-5-(5-phenylmethoxypent-1-en-2-yl)-4-(3-trimethylsilylbut-3-enyl)oxan-2-one has a molecular weight of 412.65 g/mol, XLogP of 6.10, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-methylidene-5-(5-phenylmethoxypent-1-en-2-yl)-4-(3-trimethylsilylbut-3-enyl)oxan-2-one is sourced from PubChem (CID 101380755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).