(3S,4S,5S,8R,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethylheptadeca-12,15-dien-7-one

C38H76O5Si2 — CID 56933913

IUPAC(3S,4S,5S,8R,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethylheptadeca-12,15-dien-7-one
SMILESCO[C@@H]([C@H](C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H](C)C=C(C)C
InChIInChI=1S/C38H76O5Si2/c1-26(2)23-27(3)24-28(4)33(43-45(19,20)37(11,12)13)29(5)25-30(6)34(40)38(14,15)35(41-16)31(7)32(21-22-39)42-44(17,18)36(8,9)10/h23-24,27,29-33,35,39H,21-22,25H2,1-20H3/b28-24+/t27-,29-,30+,31+,32-,33+,35-/m0/s1
InChIKeyMBAHPRSBYOPLRZ-NECGEPCOSA-N
MW669.19 g/mol
LogP10.61
Rot. Bonds18

About (3S,4S,5S,8R,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethylheptadeca-12,15-dien-7-one

(3S,4S,5S,8R,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethylheptadeca-12,15-dien-7-one (PubChem CID 56933913) has the molecular formula C38H76O5Si2 and a molecular weight of 669.19 g/mol. Its IUPAC name is (3S,4S,5S,8R,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethylheptadeca-12,15-dien-7-one.

Molecular Properties

Compound Name(3S,4S,5S,8R,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethylheptadeca-12,15-dien-7-one
PubChem CID56933913
Molecular FormulaC38H76O5Si2
Molecular Weight669.19 g/mol
Exact Mass668.52
IUPAC Name(3S,4S,5S,8R,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethylheptadeca-12,15-dien-7-one
SMILESCO[C@@H]([C@H](C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H](C)C=C(C)C
InChIInChI=1S/C38H76O5Si2/c1-26(2)23-27(3)24-28(4)33(43-45(19,20)37(11,12)13)29(5)25-30(6)34(40)38(14,15)35(41-16)31(7)32(21-22-39)42-44(17,18)36(8,9)10/h23-24,27,29-33,35,39H,21-22,25H2,1-20H3/b28-24+/t27-,29-,30+,31+,32-,33+,35-/m0/s1
InChIKeyMBAHPRSBYOPLRZ-NECGEPCOSA-N
XLogP10.61
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.19
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,8R,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethylheptadeca-12,15-dien-7-one?
The IUPAC name of (3S,4S,5S,8R,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethylheptadeca-12,15-dien-7-one (CID 56933913) is (3S,4S,5S,8R,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethylheptadeca-12,15-dien-7-one.
What is the SMILES notation for (3S,4S,5S,8R,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethylheptadeca-12,15-dien-7-one?
The canonical SMILES for (3S,4S,5S,8R,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethylheptadeca-12,15-dien-7-one is CO[C@@H]([C@H](C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H](C)C=C(C)C.
What is the InChIKey of (3S,4S,5S,8R,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethylheptadeca-12,15-dien-7-one?
The InChIKey is MBAHPRSBYOPLRZ-NECGEPCOSA-N. The full InChI is InChI=1S/C38H76O5Si2/c1-26(2)23-27(3)24-28(4)33(43-45(19,20)37(11,12)13)29(5)25-30(6)34(40)38(14,15)35(41-16)31(7)32(21-22-39)42-44(17,18)36(8,9)10/h23-24,27,29-33,35,39H,21-22,25H2,1-20H3/b28-24+/t27-,29-,30+,31+,32-,33+,35-/m0/s1.
What are the key properties of (3S,4S,5S,8R,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethylheptadeca-12,15-dien-7-one?
(3S,4S,5S,8R,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethylheptadeca-12,15-dien-7-one has a molecular weight of 669.19 g/mol, XLogP of 10.61, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,8R,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-methoxy-4,6,6,8,10,12,14,16-octamethylheptadeca-12,15-dien-7-one is sourced from PubChem (CID 56933913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).