(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

C36H59NO6Si — CID 90953453

IUPAC(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
SMILESC=CC[C@@H](C(=O)C(C)(C)[C@@H](O)CC(O)c1ccc2oc(C)nc2c1)[C@@H](O)[C@@H](C)CCCC(C)=CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H59NO6Si/c1-12-15-28(33(40)25(3)18-13-16-24(2)17-14-21-42-44(10,11)35(5,6)7)34(41)36(8,9)32(39)23-30(38)27-19-20-31-29(22-27)37-26(4)43-31/h12,17,19-20,22,25,28,30,32-33,38-40H,1,13-16,18,21,23H2,2-11H3/t25-,28+,30?,32-,33-/m0/s1
InChIKeyISEMBQVXJILWMJ-IDROOAHBSA-N
MW629.96 g/mol
LogP8.23
Rot. Bonds18

About (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

(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 (PubChem CID 90953453) has the molecular formula C36H59NO6Si and a molecular weight of 629.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90953453
Molecular FormulaC36H59NO6Si
Molecular Weight629.96 g/mol
Exact Mass629.41
IUPAC Name(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
SMILESC=CC[C@@H](C(=O)C(C)(C)[C@@H](O)CC(O)c1ccc2oc(C)nc2c1)[C@@H](O)[C@@H](C)CCCC(C)=CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H59NO6Si/c1-12-15-28(33(40)25(3)18-13-16-24(2)17-14-21-42-44(10,11)35(5,6)7)34(41)36(8,9)32(39)23-30(38)27-19-20-31-29(22-27)37-26(4)43-31/h12,17,19-20,22,25,28,30,32-33,38-40H,1,13-16,18,21,23H2,2-11H3/t25-,28+,30?,32-,33-/m0/s1
InChIKeyISEMBQVXJILWMJ-IDROOAHBSA-N
XLogP8.23
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.96
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one
CID 87331816
(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
(12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 21341837
amino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116939676
methylamino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116954712
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@@H](C(=O)C(C)(C)[C@@H](O)CC(O)c1ccc2oc(C)nc2c1)[C@@H](O)[C@@H](C)CCCC(C)=CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is ISEMBQVXJILWMJ-IDROOAHBSA-N. The full InChI is InChI=1S/C36H59NO6Si/c1-12-15-28(33(40)25(3)18-13-16-24(2)17-14-21-42-44(10,11)35(5,6)7)34(41)36(8,9)32(39)23-30(38)27-19-20-31-29(22-27)37-26(4)43-31/h12,17,19-20,22,25,28,30,32-33,38-40H,1,13-16,18,21,23H2,2-11H3/t25-,28+,30?,32-,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 629.96 g/mol, XLogP of 8.23, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90953453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).