4-[(2S,5R,6E,10E,12R,13S)-5-hydroxy-13,14-dimethyl-3,9-dimethylidene-12-tri(propan-2-yl)silyloxypentadeca-6,10,14-trien-2-yl]oxetan-2-one

C31H52O4Si — CID 11455121

IUPAC4-[(2S,5R,6E,10E,12R,13S)-5-hydroxy-13,14-dimethyl-3,9-dimethylidene-12-tri(propan-2-yl)silyloxypentadeca-6,10,14-trien-2-yl]oxetan-2-one
SMILESC=C(/C=C/[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C(=C)C)C/C=C/[C@H](O)CC(=C)[C@H](C)C1CC(=O)O1
InChIInChI=1S/C31H52O4Si/c1-20(2)26(11)29(35-36(21(3)4,22(5)6)23(7)8)17-16-24(9)14-13-15-28(32)18-25(10)27(12)30-19-31(33)34-30/h13,15-17,21-23,26-30,32H,1,9-10,14,18-19H2,2-8,11-12H3/b15-13+,17-16+/t26-,27-,28-,29+,30?/m0/s1
InChIKeyJVGTVRLXHLCYMP-VTUQOBEXSA-N
MW516.84 g/mol
LogP8.08
Rot. Bonds16

About 4-[(2S,5R,6E,10E,12R,13S)-5-hydroxy-13,14-dimethyl-3,9-dimethylidene-12-tri(propan-2-yl)silyloxypentadeca-6,10,14-trien-2-yl]oxetan-2-one

4-[(2S,5R,6E,10E,12R,13S)-5-hydroxy-13,14-dimethyl-3,9-dimethylidene-12-tri(propan-2-yl)silyloxypentadeca-6,10,14-trien-2-yl]oxetan-2-one (PubChem CID 11455121) has the molecular formula C31H52O4Si and a molecular weight of 516.84 g/mol. Its IUPAC name is 4-[(2S,5R,6E,10E,12R,13S)-5-hydroxy-13,14-dimethyl-3,9-dimethylidene-12-tri(propan-2-yl)silyloxypentadeca-6,10,14-trien-2-yl]oxetan-2-one.

Molecular Properties

Compound Name4-[(2S,5R,6E,10E,12R,13S)-5-hydroxy-13,14-dimethyl-3,9-dimethylidene-12-tri(propan-2-yl)silyloxypentadeca-6,10,14-trien-2-yl]oxetan-2-one
PubChem CID11455121
Molecular FormulaC31H52O4Si
Molecular Weight516.84 g/mol
Exact Mass516.36
IUPAC Name4-[(2S,5R,6E,10E,12R,13S)-5-hydroxy-13,14-dimethyl-3,9-dimethylidene-12-tri(propan-2-yl)silyloxypentadeca-6,10,14-trien-2-yl]oxetan-2-one
SMILESC=C(/C=C/[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C(=C)C)C/C=C/[C@H](O)CC(=C)[C@H](C)C1CC(=O)O1
InChIInChI=1S/C31H52O4Si/c1-20(2)26(11)29(35-36(21(3)4,22(5)6)23(7)8)17-16-24(9)14-13-15-28(32)18-25(10)27(12)30-19-31(33)34-30/h13,15-17,21-23,26-30,32H,1,9-10,14,18-19H2,2-8,11-12H3/b15-13+,17-16+/t26-,27-,28-,29+,30?/m0/s1
InChIKeyJVGTVRLXHLCYMP-VTUQOBEXSA-N
XLogP8.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.84
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,7S,8R,11S,12S)-4,8-dihydroxy-12-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
CID 156582328
[(2S,3S,6R,7S,10R)-10-hydroxy-2-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 156582330
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-hydroxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 11291256
ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate
CID 10838207
(5S,8R)-8-[(2S,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-4-hydroxy-5-methyl-6-methylideneoxocan-2-one
CID 11443986
4-[(2S,5R)-5-[(2R,3R)-3-[(3E,5R,6S)-6,7-dimethyl-2-methylidene-5-tri(propan-2-yl)silyloxyocta-3,7-dienyl]oxiran-2-yl]-5-hydroxy-3-methylidenepentan-2-yl]oxetan-2-one
CID 11455405
ethyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate
CID 101486874
methyl (5S,7S,9E,11Z,13R,14R,16E)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-14-methyl-3-oxooctadeca-9,11,16-trienoate
CID 134942311
ethyl (5S,7S,9E,13S,14R,16E)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7,18-dihydroxy-14-methyl-3-oxooctadeca-9,16-dienoate
CID 135069074
(4S,6S)-6-((4R,8S,E)-8-hydroxy-4-((triethylsilyl)oxy)undeca-6,10-dien-1-yl)-4-methyltetrahydro-2H-pyran-2-one
CID 145865233
(4R,6E,8R,9R,12R,16Z)-8-((tert-butyldimethylsilyl)oxy)-12-hydroxy-6,9-dimethyl-10-oxooctadeca-6,16-dien-4-yl acetate
CID 163319755
methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11847077

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R,6E,10E,12R,13S)-5-hydroxy-13,14-dimethyl-3,9-dimethylidene-12-tri(propan-2-yl)silyloxypentadeca-6,10,14-trien-2-yl]oxetan-2-one?
The IUPAC name of 4-[(2S,5R,6E,10E,12R,13S)-5-hydroxy-13,14-dimethyl-3,9-dimethylidene-12-tri(propan-2-yl)silyloxypentadeca-6,10,14-trien-2-yl]oxetan-2-one (CID 11455121) is 4-[(2S,5R,6E,10E,12R,13S)-5-hydroxy-13,14-dimethyl-3,9-dimethylidene-12-tri(propan-2-yl)silyloxypentadeca-6,10,14-trien-2-yl]oxetan-2-one.
What is the SMILES notation for 4-[(2S,5R,6E,10E,12R,13S)-5-hydroxy-13,14-dimethyl-3,9-dimethylidene-12-tri(propan-2-yl)silyloxypentadeca-6,10,14-trien-2-yl]oxetan-2-one?
The canonical SMILES for 4-[(2S,5R,6E,10E,12R,13S)-5-hydroxy-13,14-dimethyl-3,9-dimethylidene-12-tri(propan-2-yl)silyloxypentadeca-6,10,14-trien-2-yl]oxetan-2-one is C=C(/C=C/[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C(=C)C)C/C=C/[C@H](O)CC(=C)[C@H](C)C1CC(=O)O1.
What is the InChIKey of 4-[(2S,5R,6E,10E,12R,13S)-5-hydroxy-13,14-dimethyl-3,9-dimethylidene-12-tri(propan-2-yl)silyloxypentadeca-6,10,14-trien-2-yl]oxetan-2-one?
The InChIKey is JVGTVRLXHLCYMP-VTUQOBEXSA-N. The full InChI is InChI=1S/C31H52O4Si/c1-20(2)26(11)29(35-36(21(3)4,22(5)6)23(7)8)17-16-24(9)14-13-15-28(32)18-25(10)27(12)30-19-31(33)34-30/h13,15-17,21-23,26-30,32H,1,9-10,14,18-19H2,2-8,11-12H3/b15-13+,17-16+/t26-,27-,28-,29+,30?/m0/s1.
What are the key properties of 4-[(2S,5R,6E,10E,12R,13S)-5-hydroxy-13,14-dimethyl-3,9-dimethylidene-12-tri(propan-2-yl)silyloxypentadeca-6,10,14-trien-2-yl]oxetan-2-one?
4-[(2S,5R,6E,10E,12R,13S)-5-hydroxy-13,14-dimethyl-3,9-dimethylidene-12-tri(propan-2-yl)silyloxypentadeca-6,10,14-trien-2-yl]oxetan-2-one has a molecular weight of 516.84 g/mol, XLogP of 8.08, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R,6E,10E,12R,13S)-5-hydroxy-13,14-dimethyl-3,9-dimethylidene-12-tri(propan-2-yl)silyloxypentadeca-6,10,14-trien-2-yl]oxetan-2-one is sourced from PubChem (CID 11455121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).