(2E,4S,5R,6S,7E,9R)-6-tert-butylsulfanyl-3,5,9-trimethyl-10-trityloxydeca-2,7-dien-4-ol

C36H46O2S — CID 10482480

IUPAC(2E,4S,5R,6S,7E,9R)-6-tert-butylsulfanyl-3,5,9-trimethyl-10-trityloxydeca-2,7-dien-4-ol
SMILESC/C=C(\C)[C@@H](O)[C@@H](C)[C@H](/C=C/[C@@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1)SC(C)(C)C
InChIInChI=1S/C36H46O2S/c1-8-28(3)34(37)29(4)33(39-35(5,6)7)25-24-27(2)26-38-36(30-18-12-9-13-19-30,31-20-14-10-15-21-31)32-22-16-11-17-23-32/h8-25,27,29,33-34,37H,26H2,1-7H3/b25-24+,28-8+/t27-,29+,33+,34-/m1/s1
InChIKeyOPRYIURCKUEXTC-MKMLVDQZSA-N
MW542.83 g/mol
LogP9.05
Rot. Bonds12

About (2E,4S,5R,6S,7E,9R)-6-tert-butylsulfanyl-3,5,9-trimethyl-10-trityloxydeca-2,7-dien-4-ol

(2E,4S,5R,6S,7E,9R)-6-tert-butylsulfanyl-3,5,9-trimethyl-10-trityloxydeca-2,7-dien-4-ol (PubChem CID 10482480) has the molecular formula C36H46O2S and a molecular weight of 542.83 g/mol. Its IUPAC name is (2E,4S,5R,6S,7E,9R)-6-tert-butylsulfanyl-3,5,9-trimethyl-10-trityloxydeca-2,7-dien-4-ol.

Molecular Properties

Compound Name(2E,4S,5R,6S,7E,9R)-6-tert-butylsulfanyl-3,5,9-trimethyl-10-trityloxydeca-2,7-dien-4-ol
PubChem CID10482480
Molecular FormulaC36H46O2S
Molecular Weight542.83 g/mol
Exact Mass542.32
IUPAC Name(2E,4S,5R,6S,7E,9R)-6-tert-butylsulfanyl-3,5,9-trimethyl-10-trityloxydeca-2,7-dien-4-ol
SMILESC/C=C(\C)[C@@H](O)[C@@H](C)[C@H](/C=C/[C@@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1)SC(C)(C)C
InChIInChI=1S/C36H46O2S/c1-8-28(3)34(37)29(4)33(39-35(5,6)7)25-24-27(2)26-38-36(30-18-12-9-13-19-30,31-20-14-10-15-21-31)32-22-16-11-17-23-32/h8-25,27,29,33-34,37H,26H2,1-7H3/b25-24+,28-8+/t27-,29+,33+,34-/m1/s1
InChIKeyOPRYIURCKUEXTC-MKMLVDQZSA-N
XLogP9.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.83
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

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CID 10049252
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CID 13129941
(E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol
CID 59891823
(1E,3S,4E)-1-iodo-2-methyl-6-trityloxyhexa-1,4-dien-3-ol
CID 102467334
(E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol
CID 164675342
[[(2S)-2-methylpent-4-enoxy]-diphenylmethyl]benzene
CID 178116138
(3R)-N-acetyl-2,3,4-trihydroxy-5-trityloxypentanamide
CID 130195980
1,4-ditrityloxybutan-2-ol
CID 13443283
4-trityloxybutane-1,3-diol
CID 14027583
[diphenyl-[(2S)-2-propan-2-yloxybutoxy]methyl]benzene;propane-2,2-diol
CID 143157541
methyl (2S)-2-hydroxy-3-trityloxypropanoate
CID 11760225
(2S)-1-phenylmethoxy-3-trityloxypropan-2-ol
CID 11582634

Frequently Asked Questions

What is the IUPAC name of (2E,4S,5R,6S,7E,9R)-6-tert-butylsulfanyl-3,5,9-trimethyl-10-trityloxydeca-2,7-dien-4-ol?
The IUPAC name of (2E,4S,5R,6S,7E,9R)-6-tert-butylsulfanyl-3,5,9-trimethyl-10-trityloxydeca-2,7-dien-4-ol (CID 10482480) is (2E,4S,5R,6S,7E,9R)-6-tert-butylsulfanyl-3,5,9-trimethyl-10-trityloxydeca-2,7-dien-4-ol.
What is the SMILES notation for (2E,4S,5R,6S,7E,9R)-6-tert-butylsulfanyl-3,5,9-trimethyl-10-trityloxydeca-2,7-dien-4-ol?
The canonical SMILES for (2E,4S,5R,6S,7E,9R)-6-tert-butylsulfanyl-3,5,9-trimethyl-10-trityloxydeca-2,7-dien-4-ol is C/C=C(\C)[C@@H](O)[C@@H](C)[C@H](/C=C/[C@@H](C)COC(c1ccccc1)(c1ccccc1)c1ccccc1)SC(C)(C)C.
What is the InChIKey of (2E,4S,5R,6S,7E,9R)-6-tert-butylsulfanyl-3,5,9-trimethyl-10-trityloxydeca-2,7-dien-4-ol?
The InChIKey is OPRYIURCKUEXTC-MKMLVDQZSA-N. The full InChI is InChI=1S/C36H46O2S/c1-8-28(3)34(37)29(4)33(39-35(5,6)7)25-24-27(2)26-38-36(30-18-12-9-13-19-30,31-20-14-10-15-21-31)32-22-16-11-17-23-32/h8-25,27,29,33-34,37H,26H2,1-7H3/b25-24+,28-8+/t27-,29+,33+,34-/m1/s1.
What are the key properties of (2E,4S,5R,6S,7E,9R)-6-tert-butylsulfanyl-3,5,9-trimethyl-10-trityloxydeca-2,7-dien-4-ol?
(2E,4S,5R,6S,7E,9R)-6-tert-butylsulfanyl-3,5,9-trimethyl-10-trityloxydeca-2,7-dien-4-ol has a molecular weight of 542.83 g/mol, XLogP of 9.05, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,5R,6S,7E,9R)-6-tert-butylsulfanyl-3,5,9-trimethyl-10-trityloxydeca-2,7-dien-4-ol is sourced from PubChem (CID 10482480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).