(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

C34H62O9Si — CID 11125111

IUPAC(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
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)O
InChIInChI=1S/C34H62O9Si/c1-24-20-21-29(40-34(24)30(31(36)37)41-33(7,8)43-34)26(3)28(35)22-27(39-23-38-9)19-17-15-13-12-14-16-18-25(2)42-44(10,11)32(4,5)6/h12-15,24-30,35H,16-23H2,1-11H3,(H,36,37)/b14-12-,15-13+/t24-,25+,26-,27+,28?,29+,30?,34+/m1/s1
InChIKeyCDVJJJQGXHJIEL-ANXVFGGTSA-N
MW642.95 g/mol
LogP7.19
Rot. Bonds17

About (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

(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 (PubChem CID 11125111) has the molecular formula C34H62O9Si and a molecular weight of 642.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11125111
Molecular FormulaC34H62O9Si
Molecular Weight642.95 g/mol
Exact Mass642.42
IUPAC Name(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
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)O
InChIInChI=1S/C34H62O9Si/c1-24-20-21-29(40-34(24)30(31(36)37)41-33(7,8)43-34)26(3)28(35)22-27(39-23-38-9)19-17-15-13-12-14-16-18-25(2)42-44(10,11)32(4,5)6/h12-15,24-30,35H,16-23H2,1-11H3,(H,36,37)/b14-12-,15-13+/t24-,25+,26-,27+,28?,29+,30?,34+/m1/s1
InChIKeyCDVJJJQGXHJIEL-ANXVFGGTSA-N
XLogP7.19
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.95
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tartrolon D
CID 44614261
(1R,5S,8Z,10E,14S,17S,18S,21R,22R,26S,29Z,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone
CID 46880971
Tartrolon A
CID 10440589
tartrolon F
CID 138320073
Tartrolon G
CID 138320074
(1R,2R,5R,8Z,10E,14S,17S,18S,21R,22R,23S,26R,29Z,31E,35R,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone
CID 162853075
(1R,5S,10E,14S,17S,18S,21R,22R,26S,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone
CID 163186136
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
(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
(1R,5S,8Z,10Z,14S,17S,18S,21R,22R,26S,29Z,31Z,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone
CID 101383900
(1R,5S,14S,18S,21R,22R,26S,35S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone
CID 169491647
(1R,5S,14S,18S,21R,22R,26S,35S,39S,42R)-1,2,14,22,23,35,37-heptahydroxy-5,21,26,42-tetramethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24-trione
CID 169491810

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)O.
What is the InChIKey of (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?
The InChIKey is CDVJJJQGXHJIEL-ANXVFGGTSA-N. The full InChI is InChI=1S/C34H62O9Si/c1-24-20-21-29(40-34(24)30(31(36)37)41-33(7,8)43-34)26(3)28(35)22-27(39-23-38-9)19-17-15-13-12-14-16-18-25(2)42-44(10,11)32(4,5)6/h12-15,24-30,35H,16-23H2,1-11H3,(H,36,37)/b14-12-,15-13+/t24-,25+,26-,27+,28?,29+,30?,34+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 642.95 g/mol, XLogP of 7.19, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11125111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).