(3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol

C34H64O5Si2 — CID 11763383

IUPAC(3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol
SMILESC=C[C@@H](C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)COCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H64O5Si2/c1-14-31(38-40(10,11)33(4,5)6)23-30(36)22-29(35)21-20-26(2)32(39-41(12,13)34(7,8)9)27(3)24-37-25-28-18-16-15-17-19-28/h14-19,26-27,29-32,35-36H,1,20-25H2,2-13H3/t26-,27-,29+,30-,31+,32+/m1/s1
InChIKeyMXWAAUITEUDHTH-KKWMROGQSA-N
MW609.05 g/mol
LogP8.72
Rot. Bonds18

About (3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol

(3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol (PubChem CID 11763383) has the molecular formula C34H64O5Si2 and a molecular weight of 609.05 g/mol. Its IUPAC name is (3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol.

Molecular Properties

Compound Name(3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol
PubChem CID11763383
Molecular FormulaC34H64O5Si2
Molecular Weight609.05 g/mol
Exact Mass608.43
IUPAC Name(3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol
SMILESC=C[C@@H](C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)COCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H64O5Si2/c1-14-31(38-40(10,11)33(4,5)6)23-30(36)22-29(35)21-20-26(2)32(39-41(12,13)34(7,8)9)27(3)24-37-25-28-18-16-15-17-19-28/h14-19,26-27,29-32,35-36H,1,20-25H2,2-13H3/t26-,27-,29+,30-,31+,32+/m1/s1
InChIKeyMXWAAUITEUDHTH-KKWMROGQSA-N
XLogP8.72
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.05
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol with MolForge

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Related Compounds

(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
tert-butyl-dimethyl-(5-phenylmethoxypent-1-en-3-yloxy)silane
CID 174283029
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
(4S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-7,9-dimethyl-10-phenylmethoxydecan-2-one
CID 11318925
(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
CID 24749437
tert-butyl-[(E,2S,3R,4S)-2,4-dimethyl-1-phenylmethoxy-7-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane
CID 102121767
(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040
(2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol
CID 101258878
(E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol
CID 102465386
tert-butyl-[(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylmethoxypentan-3-yl]oxy-dimethylsilane
CID 11080355
methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate
CID 11755496
(E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol
CID 101339682

Frequently Asked Questions

What is the IUPAC name of (3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol?
The IUPAC name of (3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol (CID 11763383) is (3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol.
What is the SMILES notation for (3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol?
The canonical SMILES for (3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol is C=C[C@@H](C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)COCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol?
The InChIKey is MXWAAUITEUDHTH-KKWMROGQSA-N. The full InChI is InChI=1S/C34H64O5Si2/c1-14-31(38-40(10,11)33(4,5)6)23-30(36)22-29(35)21-20-26(2)32(39-41(12,13)34(7,8)9)27(3)24-37-25-28-18-16-15-17-19-28/h14-19,26-27,29-32,35-36H,1,20-25H2,2-13H3/t26-,27-,29+,30-,31+,32+/m1/s1.
What are the key properties of (3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol?
(3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol has a molecular weight of 609.05 g/mol, XLogP of 8.72, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol is sourced from PubChem (CID 11763383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).