(2Z,13S)-8-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6-dimethyl-13-prop-1-en-2-ylcyclotetradec-2-en-4,9-diyn-1-ol

C37H48O4Si — CID 10650953

IUPAC(2Z,13S)-8-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6-dimethyl-13-prop-1-en-2-ylcyclotetradec-2-en-4,9-diyn-1-ol
SMILESC=C(C)[C@H]1CCC#CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(C)(OCOC)C#C/C=C(/C)C(O)C1
InChIInChI=1S/C37H48O4Si/c1-29(2)31-19-15-16-20-32(27-37(7,40-28-39-8)25-17-18-30(3)35(38)26-31)41-42(36(4,5)6,33-21-11-9-12-22-33)34-23-13-10-14-24-34/h9-14,18,21-24,31-32,35,38H,1,15,19,26-28H2,2-8H3/b30-18-/t31-,32?,35?,37?/m0/s1
InChIKeyIAHLJUZFXSESEB-GRSGLYNBSA-N
MW584.87 g/mol
LogP6.39
Rot. Bonds8

About (2Z,13S)-8-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6-dimethyl-13-prop-1-en-2-ylcyclotetradec-2-en-4,9-diyn-1-ol

(2Z,13S)-8-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6-dimethyl-13-prop-1-en-2-ylcyclotetradec-2-en-4,9-diyn-1-ol (PubChem CID 10650953) has the molecular formula C37H48O4Si and a molecular weight of 584.87 g/mol. Its IUPAC name is (2Z,13S)-8-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6-dimethyl-13-prop-1-en-2-ylcyclotetradec-2-en-4,9-diyn-1-ol.

Molecular Properties

Compound Name(2Z,13S)-8-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6-dimethyl-13-prop-1-en-2-ylcyclotetradec-2-en-4,9-diyn-1-ol
PubChem CID10650953
Molecular FormulaC37H48O4Si
Molecular Weight584.87 g/mol
Exact Mass584.33
IUPAC Name(2Z,13S)-8-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6-dimethyl-13-prop-1-en-2-ylcyclotetradec-2-en-4,9-diyn-1-ol
SMILESC=C(C)[C@H]1CCC#CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(C)(OCOC)C#C/C=C(/C)C(O)C1
InChIInChI=1S/C37H48O4Si/c1-29(2)31-19-15-16-20-32(27-37(7,40-28-39-8)25-17-18-30(3)35(38)26-31)41-42(36(4,5)6,33-21-11-9-12-22-33)34-23-13-10-14-24-34/h9-14,18,21-24,31-32,35,38H,1,15,19,26-28H2,2-8H3/b30-18-/t31-,32?,35?,37?/m0/s1
InChIKeyIAHLJUZFXSESEB-GRSGLYNBSA-N
XLogP6.39
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.87
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
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CID 46702416
(2S,3R,4S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-methyloxan-4-ol
CID 177394561
(1S,2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol
CID 11718250
trans-(1R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylidenecyclopentan-1-ol
CID 101065622
ethyl (2E)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexylidene]acetate
CID 89187762
[(2E)-2-[(2S,3R,3aR,4S,6S,8S,8aS)-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-8-(methoxymethoxy)-3,8-dimethyl-4-triethylsilyloxy-1,2,3,3a,4,6,7,8a-octahydroazulen-5-ylidene]propyl] acetate
CID 11204883
(1R,4R)-4-[tert-butyl(diphenyl)silyl]oxycyclopent-2-en-1-ol
CID 11739262
1-[(1R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]ethanone
CID 129323384
[(1R,3S,4R,6R)-3-benzoyloxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4,6-tris(methoxymethoxy)cyclohexyl] benzoate
CID 10908843
1-[3-[tert-butyl(diphenyl)silyl]oxycyclopentyl]-2-phenylethanol
CID 142668206
tert-butyl-[(1R,2R)-2,4-dimethylcyclopentyl]oxy-diphenylsilane
CID 158022147

Frequently Asked Questions

What is the IUPAC name of (2Z,13S)-8-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6-dimethyl-13-prop-1-en-2-ylcyclotetradec-2-en-4,9-diyn-1-ol?
The IUPAC name of (2Z,13S)-8-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6-dimethyl-13-prop-1-en-2-ylcyclotetradec-2-en-4,9-diyn-1-ol (CID 10650953) is (2Z,13S)-8-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6-dimethyl-13-prop-1-en-2-ylcyclotetradec-2-en-4,9-diyn-1-ol.
What is the SMILES notation for (2Z,13S)-8-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6-dimethyl-13-prop-1-en-2-ylcyclotetradec-2-en-4,9-diyn-1-ol?
The canonical SMILES for (2Z,13S)-8-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6-dimethyl-13-prop-1-en-2-ylcyclotetradec-2-en-4,9-diyn-1-ol is C=C(C)[C@H]1CCC#CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(C)(OCOC)C#C/C=C(/C)C(O)C1.
What is the InChIKey of (2Z,13S)-8-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6-dimethyl-13-prop-1-en-2-ylcyclotetradec-2-en-4,9-diyn-1-ol?
The InChIKey is IAHLJUZFXSESEB-GRSGLYNBSA-N. The full InChI is InChI=1S/C37H48O4Si/c1-29(2)31-19-15-16-20-32(27-37(7,40-28-39-8)25-17-18-30(3)35(38)26-31)41-42(36(4,5)6,33-21-11-9-12-22-33)34-23-13-10-14-24-34/h9-14,18,21-24,31-32,35,38H,1,15,19,26-28H2,2-8H3/b30-18-/t31-,32?,35?,37?/m0/s1.
What are the key properties of (2Z,13S)-8-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6-dimethyl-13-prop-1-en-2-ylcyclotetradec-2-en-4,9-diyn-1-ol?
(2Z,13S)-8-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6-dimethyl-13-prop-1-en-2-ylcyclotetradec-2-en-4,9-diyn-1-ol has a molecular weight of 584.87 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,13S)-8-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)-2,6-dimethyl-13-prop-1-en-2-ylcyclotetradec-2-en-4,9-diyn-1-ol is sourced from PubChem (CID 10650953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).