(2S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-9-(2-trimethylsilylethoxymethoxy)dec-6-en-4-ol

C32H60O6Si2 — CID 123672854

IUPAC(2S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-9-(2-trimethylsilylethoxymethoxy)dec-6-en-4-ol
SMILESCOc1ccc(COC[C@@H](C)CC(O)CC(C)=CC[C@@H](CO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C)cc1
InChIInChI=1S/C32H60O6Si2/c1-26(20-29(33)21-27(2)22-36-23-28-13-16-30(34-6)17-14-28)12-15-31(24-38-40(10,11)32(3,4)5)37-25-35-18-19-39(7,8)9/h12-14,16-17,27,29,31,33H,15,18-25H2,1-11H3/t27-,29?,31-/m0/s1
InChIKeySAGQYSQJCPYDDH-XTBGFXFQSA-N
MW597.00 g/mol
LogP8.04
Rot. Bonds20

About (2S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-9-(2-trimethylsilylethoxymethoxy)dec-6-en-4-ol

(2S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-9-(2-trimethylsilylethoxymethoxy)dec-6-en-4-ol (PubChem CID 123672854) has the molecular formula C32H60O6Si2 and a molecular weight of 597.00 g/mol. Its IUPAC name is (2S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-9-(2-trimethylsilylethoxymethoxy)dec-6-en-4-ol.

Molecular Properties

Compound Name(2S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-9-(2-trimethylsilylethoxymethoxy)dec-6-en-4-ol
PubChem CID123672854
Molecular FormulaC32H60O6Si2
Molecular Weight597.00 g/mol
Exact Mass596.39
IUPAC Name(2S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-9-(2-trimethylsilylethoxymethoxy)dec-6-en-4-ol
SMILESCOc1ccc(COC[C@@H](C)CC(O)CC(C)=CC[C@@H](CO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C)cc1
InChIInChI=1S/C32H60O6Si2/c1-26(20-29(33)21-27(2)22-36-23-28-13-16-30(34-6)17-14-28)12-15-31(24-38-40(10,11)32(3,4)5)37-25-35-18-19-39(7,8)9/h12-14,16-17,27,29,31,33H,15,18-25H2,1-11H3/t27-,29?,31-/m0/s1
InChIKeySAGQYSQJCPYDDH-XTBGFXFQSA-N
XLogP8.04
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.00
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpent-3-en-2-ol
CID 25257485
(E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol
CID 14526006
(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol
CID 134841574
methyl (E,5R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 11234824
4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 72970803
[(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 59051507
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
(E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol
CID 53309488
(2R,4R,8R,10R)-12-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,10-bis[(4-methoxyphenyl)methoxy]-6-methylidene-1-phenylmethoxydodecan-4-ol
CID 51042320
(2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2-methyloctan-3-one
CID 102082589
(E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol
CID 11761109
(4S,7E,10R)-4-[tert-butyl(dimethyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-10-methylundeca-1,7-dien-6-one
CID 134843160

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-9-(2-trimethylsilylethoxymethoxy)dec-6-en-4-ol?
The IUPAC name of (2S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-9-(2-trimethylsilylethoxymethoxy)dec-6-en-4-ol (CID 123672854) is (2S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-9-(2-trimethylsilylethoxymethoxy)dec-6-en-4-ol.
What is the SMILES notation for (2S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-9-(2-trimethylsilylethoxymethoxy)dec-6-en-4-ol?
The canonical SMILES for (2S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-9-(2-trimethylsilylethoxymethoxy)dec-6-en-4-ol is COc1ccc(COC[C@@H](C)CC(O)CC(C)=CC[C@@H](CO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C)cc1.
What is the InChIKey of (2S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-9-(2-trimethylsilylethoxymethoxy)dec-6-en-4-ol?
The InChIKey is SAGQYSQJCPYDDH-XTBGFXFQSA-N. The full InChI is InChI=1S/C32H60O6Si2/c1-26(20-29(33)21-27(2)22-36-23-28-13-16-30(34-6)17-14-28)12-15-31(24-38-40(10,11)32(3,4)5)37-25-35-18-19-39(7,8)9/h12-14,16-17,27,29,31,33H,15,18-25H2,1-11H3/t27-,29?,31-/m0/s1.
What are the key properties of (2S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-9-(2-trimethylsilylethoxymethoxy)dec-6-en-4-ol?
(2S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-9-(2-trimethylsilylethoxymethoxy)dec-6-en-4-ol has a molecular weight of 597.00 g/mol, XLogP of 8.04, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S)-10-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-9-(2-trimethylsilylethoxymethoxy)dec-6-en-4-ol is sourced from PubChem (CID 123672854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).