(4S,5S)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one

C26H50O4Si — CID 11730141

IUPAC(4S,5S)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one
SMILESC=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@@H]1[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O4Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-24(21(2)25(28)30-23)22(27)20-29-31(6,7)26(3,4)5/h22-24,27H,2,8-20H2,1,3-7H3/t22-,23+,24+/m1/s1
InChIKeyCCYHWELVPBJONR-SGNDLWITSA-N
MW454.77 g/mol
LogP7.17
Rot. Bonds16

About (4S,5S)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one

(4S,5S)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one (PubChem CID 11730141) has the molecular formula C26H50O4Si and a molecular weight of 454.77 g/mol. Its IUPAC name is (4S,5S)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one
PubChem CID11730141
Molecular FormulaC26H50O4Si
Molecular Weight454.77 g/mol
Exact Mass454.35
IUPAC Name(4S,5S)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one
SMILESC=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@@H]1[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O4Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-24(21(2)25(28)30-23)22(27)20-29-31(6,7)26(3,4)5/h22-24,27H,2,8-20H2,1,3-7H3/t22-,23+,24+/m1/s1
InChIKeyCCYHWELVPBJONR-SGNDLWITSA-N
XLogP7.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2R,3S,4R)-4-hydroxy-2-octyl-5-oxooxolan-3-yl]prop-2-enoate
CID 49870889
4-(2-Hydroxyethyl)-3-methylidene-5-octyloxolan-2-one
CID 137655312
(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
(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-3-methylideneoxolan-2-one
CID 162400114
2-Methylprop-2-enoyl 3-[1-[2-(2-hydroxyethoxy)ethoxy]-2-(2-methylprop-2-enoyloxy)ethyl]-2-methylidenenonanoate
CID 57080398
2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoic acid
CID 122606320
methyl 2-[(2R,3S,4R)-4-hydroxy-5-methylidene-2-octyloxolan-3-yl]prop-2-enoate
CID 122606321
5-[5-(2-Hydroxyethyl)-2,3-dimethyl-6-methylideneoctan-4-yl]-4-(hydroxymethyl)-3-methylideneoxolan-2-one
CID 132263380
(3R,5R)-7-[(2S,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-5-hydroxy-3-methylheptan-2-one
CID 173731790
methyl 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]acetate
CID 173992064
(4S,5S)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-methylidene-5-pentyloxolan-2-one
CID 10521282

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one?
The IUPAC name of (4S,5S)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one (CID 11730141) is (4S,5S)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one.
What is the SMILES notation for (4S,5S)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one?
The canonical SMILES for (4S,5S)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one is C=C1C(=O)O[C@@H](CCCCCCCCCCCCC)[C@@H]1[C@H](O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one?
The InChIKey is CCYHWELVPBJONR-SGNDLWITSA-N. The full InChI is InChI=1S/C26H50O4Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-24(21(2)25(28)30-23)22(27)20-29-31(6,7)26(3,4)5/h22-24,27H,2,8-20H2,1,3-7H3/t22-,23+,24+/m1/s1.
What are the key properties of (4S,5S)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one?
(4S,5S)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one has a molecular weight of 454.77 g/mol, XLogP of 7.17, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one is sourced from PubChem (CID 11730141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).