(4S,5R)-5-[(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methyloct-7-enyl]-4-ethenyloxolan-2-one

C21H38O4Si — CID 24754868

IUPAC(4S,5R)-5-[(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methyloct-7-enyl]-4-ethenyloxolan-2-one
SMILESC=CCC(CC[C@](C)(O)C[C@H]1OC(=O)C[C@H]1C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O4Si/c1-9-11-17(25-26(7,8)20(3,4)5)12-13-21(6,23)15-18-16(10-2)14-19(22)24-18/h9-10,16-18,23H,1-2,11-15H2,3-8H3/t16-,17?,18-,21+/m1/s1
InChIKeyLPYPAACVWRQBKW-SEFOKTEQSA-N
MW382.62 g/mol
LogP4.99
Rot. Bonds10

About (4S,5R)-5-[(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methyloct-7-enyl]-4-ethenyloxolan-2-one

(4S,5R)-5-[(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methyloct-7-enyl]-4-ethenyloxolan-2-one (PubChem CID 24754868) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is (4S,5R)-5-[(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methyloct-7-enyl]-4-ethenyloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methyloct-7-enyl]-4-ethenyloxolan-2-one
PubChem CID24754868
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Name(4S,5R)-5-[(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methyloct-7-enyl]-4-ethenyloxolan-2-one
SMILESC=CCC(CC[C@](C)(O)C[C@H]1OC(=O)C[C@H]1C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O4Si/c1-9-11-17(25-26(7,8)20(3,4)5)12-13-21(6,23)15-18-16(10-2)14-19(22)24-18/h9-10,16-18,23H,1-2,11-15H2,3-8H3/t16-,17?,18-,21+/m1/s1
InChIKeyLPYPAACVWRQBKW-SEFOKTEQSA-N
XLogP4.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid
CID 24767554
(1S,6S,9R,13R,14R,15R,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 53328657
(1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 53328658
methyl 7-[(1R,2R,3R,5S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate
CID 11080146
2-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 18636594
2-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 18636634
2-[2-[3-[Tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19836014
Methyl 7-[2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate
CID 22970266
(4R,9E,11S)-7-methoxy-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one
CID 71095201
(3aS,6S,7S,7aS)-6-hydroxy-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-3,3a,7,7a-tetrahydro-1-benzofuran-2-one
CID 71137965
(3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoic acid
CID 101881869
methyl 7-[(1R,2R,5S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]heptanoate
CID 140456916

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methyloct-7-enyl]-4-ethenyloxolan-2-one?
The IUPAC name of (4S,5R)-5-[(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methyloct-7-enyl]-4-ethenyloxolan-2-one (CID 24754868) is (4S,5R)-5-[(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methyloct-7-enyl]-4-ethenyloxolan-2-one.
What is the SMILES notation for (4S,5R)-5-[(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methyloct-7-enyl]-4-ethenyloxolan-2-one?
The canonical SMILES for (4S,5R)-5-[(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methyloct-7-enyl]-4-ethenyloxolan-2-one is C=CCC(CC[C@](C)(O)C[C@H]1OC(=O)C[C@H]1C=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5R)-5-[(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methyloct-7-enyl]-4-ethenyloxolan-2-one?
The InChIKey is LPYPAACVWRQBKW-SEFOKTEQSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-9-11-17(25-26(7,8)20(3,4)5)12-13-21(6,23)15-18-16(10-2)14-19(22)24-18/h9-10,16-18,23H,1-2,11-15H2,3-8H3/t16-,17?,18-,21+/m1/s1.
What are the key properties of (4S,5R)-5-[(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methyloct-7-enyl]-4-ethenyloxolan-2-one?
(4S,5R)-5-[(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methyloct-7-enyl]-4-ethenyloxolan-2-one has a molecular weight of 382.62 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methyloct-7-enyl]-4-ethenyloxolan-2-one is sourced from PubChem (CID 24754868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).