methyl (5S,6R,9S)-9-[(2S,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3-oxopentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate

C35H62O9Si — CID 11399594

IUPACmethyl (5S,6R,9S)-9-[(2S,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3-oxopentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
SMILESCOCO[C@@H](CC/C=C/C=C\CC[C@H](C)O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H](C)[C@@H]1CC[C@@H](C)[C@]2(O1)OC(C)(C)OC2C(=O)OC
InChIInChI=1S/C35H62O9Si/c1-25-21-22-30(41-35(25)31(32(37)39-10)42-34(7,8)44-35)27(3)29(36)23-28(40-24-38-9)20-18-16-14-13-15-17-19-26(2)43-45(11,12)33(4,5)6/h13-16,25-28,30-31H,17-24H2,1-12H3/b15-13-,16-14+/t25-,26+,27-,28+,30+,31?,35+/m1/s1
InChIKeyVRWOJAXQHXCNOK-UIMIYGQSSA-N
MW654.96 g/mol
LogP7.49
Rot. Bonds17

About methyl (5S,6R,9S)-9-[(2S,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3-oxopentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate

methyl (5S,6R,9S)-9-[(2S,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3-oxopentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate (PubChem CID 11399594) has the molecular formula C35H62O9Si and a molecular weight of 654.96 g/mol. Its IUPAC name is methyl (5S,6R,9S)-9-[(2S,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3-oxopentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6R,9S)-9-[(2S,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3-oxopentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
PubChem CID11399594
Molecular FormulaC35H62O9Si
Molecular Weight654.96 g/mol
Exact Mass654.42
IUPAC Namemethyl (5S,6R,9S)-9-[(2S,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3-oxopentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
SMILESCOCO[C@@H](CC/C=C/C=C\CC[C@H](C)O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H](C)[C@@H]1CC[C@@H](C)[C@]2(O1)OC(C)(C)OC2C(=O)OC
InChIInChI=1S/C35H62O9Si/c1-25-21-22-30(41-35(25)31(32(37)39-10)42-34(7,8)44-35)27(3)29(36)23-28(40-24-38-9)20-18-16-14-13-15-17-19-26(2)43-45(11,12)33(4,5)6/h13-16,25-28,30-31H,17-24H2,1-12H3/b15-13-,16-14+/t25-,26+,27-,28+,30+,31?,35+/m1/s1
InChIKeyVRWOJAXQHXCNOK-UIMIYGQSSA-N
XLogP7.49
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.96
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'polyene', 'substructure': 'N/A'}

Analyze methyl (5S,6R,9S)-9-[(2S,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3-oxopentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2R,5S)-5-[(1R,2R,3R,6E)-1-(methoxymethoxy)-3,9-dimethyl-5-methylidene-2-tri(propan-2-yl)silyloxydeca-6,9-dienyl]oxolan-2-yl]acetate
CID 15953255
ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-5-methylidene-2-tri(propan-2-yl)silyloxyhept-6-enyl]oxolan-2-yl]acetate
CID 15953256
(1S,5R,8S,11Z,13E,17S,20S,21S,24R,25S,29R,32S,35Z,37E,41S,44S,45S,48R)-17,41-dihydroxy-8,20,24,32,44,48-hexamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,19,30,43-tetrone
CID 134866003
ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
CID 9987882
ethyl (4R,5S,6R,8S,9S)-9-[(E,3S)-6-[(4S,6R,9R,11R)-4-[(2S)-but-3-en-2-yl]-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-3,5-dimethylhex-5-enoyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
CID 10462950
methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carbonyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
CID 11018671
methyl (5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
CID 11104270
(5S,6R,9S)-9-[(2R,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(methoxymethoxy)pentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylic acid
CID 11125111
(1S,8S,11Z,13E,17S,20S,21S,24R,25S,32S,35Z,37E,41S,44S,45S,48R)-17,41-bis(methoxymethoxy)-3,3,8,20,24,27,27,32,44,48-decamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,19,30,43-tetrone
CID 11366670
(1R,4R,6S,9S,10S,13R,14S,15E,18S,20S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-20-hydroxy-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,29-dione
CID 11607679
(1R,4R,6S,9S,10S,13R,14S,15E,18S,21R,22E,25R)-10-butyl-4,14,18-tris[[tert-butyl(dimethyl)silyl]oxy]-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28,30-tetraoxatricyclo[23.3.1.16,9]triaconta-15,22-diene-12,20,29-trione
CID 11614980
(1R,4R,6S,9R,10R,13R,14S,15E,18S,21R,22E,25R)-10-butyl-4,6,9,14,18-pentakis[[tert-butyl(dimethyl)silyl]oxy]-13,21,23,27,27-pentamethyl-17-methylidene-11,26,28-trioxabicyclo[23.3.1]nonacosa-15,22-diene-12,20,29-trione
CID 11643857

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R,9S)-9-[(2S,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3-oxopentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl (5S,6R,9S)-9-[(2S,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3-oxopentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate (CID 11399594) is methyl (5S,6R,9S)-9-[(2S,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3-oxopentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl (5S,6R,9S)-9-[(2S,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3-oxopentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl (5S,6R,9S)-9-[(2S,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3-oxopentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate is COCO[C@@H](CC/C=C/C=C\CC[C@H](C)O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H](C)[C@@H]1CC[C@@H](C)[C@]2(O1)OC(C)(C)OC2C(=O)OC.
What is the InChIKey of methyl (5S,6R,9S)-9-[(2S,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3-oxopentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
The InChIKey is VRWOJAXQHXCNOK-UIMIYGQSSA-N. The full InChI is InChI=1S/C35H62O9Si/c1-25-21-22-30(41-35(25)31(32(37)39-10)42-34(7,8)44-35)27(3)29(36)23-28(40-24-38-9)20-18-16-14-13-15-17-19-26(2)43-45(11,12)33(4,5)6/h13-16,25-28,30-31H,17-24H2,1-12H3/b15-13-,16-14+/t25-,26+,27-,28+,30+,31?,35+/m1/s1.
What are the key properties of methyl (5S,6R,9S)-9-[(2S,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3-oxopentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate?
methyl (5S,6R,9S)-9-[(2S,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3-oxopentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate has a molecular weight of 654.96 g/mol, XLogP of 7.49, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R,9S)-9-[(2S,5S,8E,10Z,14S)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3-oxopentadeca-8,10-dien-2-yl]-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 11399594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).