(3S,6R,7S,8S)-1-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one

C36H59NO6Si — CID 91394438

IUPAC(3S,6R,7S,8S)-1-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one
SMILESC=CC[C@@H](C(=O)C(C)(C)[C@@H](O)CC(O)(O[Si](C)(C)C(C)(C)C)c1ccc2oc(C)nc2c1)[C@@H](O)[C@@H](C)CCCC(C)=CCC
InChIInChI=1S/C36H59NO6Si/c1-13-16-24(3)18-15-19-25(4)32(39)28(17-14-2)33(40)35(9,10)31(38)23-36(41,43-44(11,12)34(6,7)8)27-20-21-30-29(22-27)37-26(5)42-30/h14,16,20-22,25,28,31-32,38-39,41H,2,13,15,17-19,23H2,1,3-12H3/t25-,28+,31-,32-,36?/m0/s1
InChIKeyVIIQDERODVLPHY-IMOBUULDSA-N
MW629.96 g/mol
LogP8.37
Rot. Bonds17

About (3S,6R,7S,8S)-1-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one

(3S,6R,7S,8S)-1-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one (PubChem CID 91394438) has the molecular formula C36H59NO6Si and a molecular weight of 629.96 g/mol. Its IUPAC name is (3S,6R,7S,8S)-1-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one.

Molecular Properties

Compound Name(3S,6R,7S,8S)-1-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one
PubChem CID91394438
Molecular FormulaC36H59NO6Si
Molecular Weight629.96 g/mol
Exact Mass629.41
IUPAC Name(3S,6R,7S,8S)-1-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one
SMILESC=CC[C@@H](C(=O)C(C)(C)[C@@H](O)CC(O)(O[Si](C)(C)C(C)(C)C)c1ccc2oc(C)nc2c1)[C@@H](O)[C@@H](C)CCCC(C)=CCC
InChIInChI=1S/C36H59NO6Si/c1-13-16-24(3)18-15-19-25(4)32(39)28(17-14-2)33(40)35(9,10)31(38)23-36(41,43-44(11,12)34(6,7)8)27-20-21-30-29(22-27)37-26(5)42-30/h14,16,20-22,25,28,31-32,38-39,41H,2,13,15,17-19,23H2,1,3-12H3/t25-,28+,31-,32-,36?/m0/s1
InChIKeyVIIQDERODVLPHY-IMOBUULDSA-N
XLogP8.37
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.96
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,6R,7S,8S)-1-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one with MolForge

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Related Compounds

(3S,6R,7S,8S)-15-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one
CID 90953453
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-4,4,8,12-tetramethyl-2-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoic acid
CID 91122992
(3S,6R,7S,8S,16S)-3,7-dihydroxy-4,4,8,12,16-pentamethyl-5-oxo-6-prop-2-enyl-17-pyridin-2-ylheptadec-12-enoic acid
CID 90890138
tert-butyl-[4,8-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-9-(oxan-2-yloxy)non-3-enoxy]-dimethylsilane
CID 142652995
(3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one
CID 70292708
(15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal
CID 90813669
(4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one
CID 67268331
(7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one
CID 87331816
(Z,3S,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoate
CID 163741367
(4S,7R,8S,9R,13Z,16S,17E)-7-but-3-enyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-hydroxy-5,5,9,13,17-pentamethyl-6-oxo-18-pyridin-2-yloctadeca-13,17-dienoic acid
CID 23232042
(Z,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-enal
CID 102149939
1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820110

Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8S)-1-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one?
The IUPAC name of (3S,6R,7S,8S)-1-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one (CID 91394438) is (3S,6R,7S,8S)-1-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one.
What is the SMILES notation for (3S,6R,7S,8S)-1-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one?
The canonical SMILES for (3S,6R,7S,8S)-1-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one is C=CC[C@@H](C(=O)C(C)(C)[C@@H](O)CC(O)(O[Si](C)(C)C(C)(C)C)c1ccc2oc(C)nc2c1)[C@@H](O)[C@@H](C)CCCC(C)=CCC.
What is the InChIKey of (3S,6R,7S,8S)-1-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one?
The InChIKey is VIIQDERODVLPHY-IMOBUULDSA-N. The full InChI is InChI=1S/C36H59NO6Si/c1-13-16-24(3)18-15-19-25(4)32(39)28(17-14-2)33(40)35(9,10)31(38)23-36(41,43-44(11,12)34(6,7)8)27-20-21-30-29(22-27)37-26(5)42-30/h14,16,20-22,25,28,31-32,38-39,41H,2,13,15,17-19,23H2,1,3-12H3/t25-,28+,31-,32-,36?/m0/s1.
What are the key properties of (3S,6R,7S,8S)-1-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one?
(3S,6R,7S,8S)-1-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one has a molecular weight of 629.96 g/mol, XLogP of 8.37, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S)-1-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one is sourced from PubChem (CID 91394438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).