(4S,11R,12S,13S)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-4,11-dimethyl-14-[(4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]-7-propyltetradec-1-ene-5,9-dione

C45H68O6Si — CID 134917066

IUPAC(4S,11R,12S,13S)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-4,11-dimethyl-14-[(4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]-7-propyltetradec-1-ene-5,9-dione
SMILESC=CC[C@@H]1OC(C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCOC)[C@H](C)CC(=O)CC(CCC)CC(=O)[C@@H](C)CC=C)C[C@@H]1C
InChIInChI=1S/C45H68O6Si/c1-11-20-33(4)41(47)30-36(21-12-2)29-37(46)27-35(6)44(49-32-48-10)43(31-38-28-34(5)42(50-38)22-13-3)51-52(45(7,8)9,39-23-16-14-17-24-39)40-25-18-15-19-26-40/h11,13-19,23-26,33-36,38,42-44H,1,3,12,20-22,27-32H2,2,4-10H3/t33-,34-,35+,36?,38?,42-,43-,44-/m0/s1
InChIKeyMPOMEDJUNSKLOL-SVSCIDSUSA-N
MW733.12 g/mol
LogP9.25
Rot. Bonds24

About (4S,11R,12S,13S)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-4,11-dimethyl-14-[(4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]-7-propyltetradec-1-ene-5,9-dione

(4S,11R,12S,13S)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-4,11-dimethyl-14-[(4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]-7-propyltetradec-1-ene-5,9-dione (PubChem CID 134917066) has the molecular formula C45H68O6Si and a molecular weight of 733.12 g/mol. Its IUPAC name is (4S,11R,12S,13S)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-4,11-dimethyl-14-[(4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]-7-propyltetradec-1-ene-5,9-dione.

Molecular Properties

Compound Name(4S,11R,12S,13S)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-4,11-dimethyl-14-[(4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]-7-propyltetradec-1-ene-5,9-dione
PubChem CID134917066
Molecular FormulaC45H68O6Si
Molecular Weight733.12 g/mol
Exact Mass732.48
IUPAC Name(4S,11R,12S,13S)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-4,11-dimethyl-14-[(4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]-7-propyltetradec-1-ene-5,9-dione
SMILESC=CC[C@@H]1OC(C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCOC)[C@H](C)CC(=O)CC(CCC)CC(=O)[C@@H](C)CC=C)C[C@@H]1C
InChIInChI=1S/C45H68O6Si/c1-11-20-33(4)41(47)30-36(21-12-2)29-37(46)27-35(6)44(49-32-48-10)43(31-38-28-34(5)42(50-38)22-13-3)51-52(45(7,8)9,39-23-16-14-17-24-39)40-25-18-15-19-26-40/h11,13-19,23-26,33-36,38,42-44H,1,3,12,20-22,27-32H2,2,4-10H3/t33-,34-,35+,36?,38?,42-,43-,44-/m0/s1
InChIKeyMPOMEDJUNSKLOL-SVSCIDSUSA-N
XLogP9.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.12
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(3aR,4Z,6R,9S,9aR)-9-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione
CID 11827438
(2S)-5-[(2S,6S)-2-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-1-enyl]-6-methoxy-2,3-dihydropyran-6-yl]-1-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-2-methylpentan-3-one
CID 101118185
(3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 135017592
(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-[2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enyl]-1,3-dioxolan-2-yl]-2-methylpentan-3-one
CID 135073933
(6E,8S,10R,11R)-8,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-3,3-dimethyl-10-(2-trimethylsilylethoxymethoxy)dodec-1-en-4-one
CID 139249812
ethyl (4S)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propoxy]heptanoate
CID 10745650
(7S,8S)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8-methyl-1,6-dioxaspiro[4.4]nonan-2-one
CID 11247632
(2R)-2-[(4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]octanal
CID 18654077
(2S)-2-[(4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl]octanal
CID 18654084
3-[(2S,3aR,5R,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
CID 58370584
(5R)-6-[(2S,3aR,7aS)-2-butyl-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-5-methylhexane-2,4-dione
CID 58370612
1-[(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran-2-yl]-7-[hydroxy(diphenyl)silyl]-7-methyloctan-4-one
CID 70903446

Frequently Asked Questions

What is the IUPAC name of (4S,11R,12S,13S)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-4,11-dimethyl-14-[(4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]-7-propyltetradec-1-ene-5,9-dione?
The IUPAC name of (4S,11R,12S,13S)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-4,11-dimethyl-14-[(4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]-7-propyltetradec-1-ene-5,9-dione (CID 134917066) is (4S,11R,12S,13S)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-4,11-dimethyl-14-[(4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]-7-propyltetradec-1-ene-5,9-dione.
What is the SMILES notation for (4S,11R,12S,13S)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-4,11-dimethyl-14-[(4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]-7-propyltetradec-1-ene-5,9-dione?
The canonical SMILES for (4S,11R,12S,13S)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-4,11-dimethyl-14-[(4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]-7-propyltetradec-1-ene-5,9-dione is C=CC[C@@H]1OC(C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCOC)[C@H](C)CC(=O)CC(CCC)CC(=O)[C@@H](C)CC=C)C[C@@H]1C.
What is the InChIKey of (4S,11R,12S,13S)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-4,11-dimethyl-14-[(4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]-7-propyltetradec-1-ene-5,9-dione?
The InChIKey is MPOMEDJUNSKLOL-SVSCIDSUSA-N. The full InChI is InChI=1S/C45H68O6Si/c1-11-20-33(4)41(47)30-36(21-12-2)29-37(46)27-35(6)44(49-32-48-10)43(31-38-28-34(5)42(50-38)22-13-3)51-52(45(7,8)9,39-23-16-14-17-24-39)40-25-18-15-19-26-40/h11,13-19,23-26,33-36,38,42-44H,1,3,12,20-22,27-32H2,2,4-10H3/t33-,34-,35+,36?,38?,42-,43-,44-/m0/s1.
What are the key properties of (4S,11R,12S,13S)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-4,11-dimethyl-14-[(4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]-7-propyltetradec-1-ene-5,9-dione?
(4S,11R,12S,13S)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-4,11-dimethyl-14-[(4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]-7-propyltetradec-1-ene-5,9-dione has a molecular weight of 733.12 g/mol, XLogP of 9.25, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,11R,12S,13S)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-4,11-dimethyl-14-[(4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]-7-propyltetradec-1-ene-5,9-dione is sourced from PubChem (CID 134917066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).