(1S,3S,4S,5S,8R,9S,11R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol

C32H62O6Si2 — CID 14945839

IUPAC(1S,3S,4S,5S,8R,9S,11R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol
SMILESCOCO[C@H]1CC[C@@]2(C)[C@@H](O)C[C@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@H](C[C@@H]2[C@]1(O)O[Si](C)(C)C(C)(C)C)C3(C)C
InChIInChI=1S/C32H62O6Si2/c1-28(2,3)39(11,12)37-24-16-15-22-19-26(33)31(9)18-17-27(36-21-35-10)32(34,38-40(13,14)29(4,5)6)25(31)20-23(24)30(22,7)8/h16,22-23,25-27,33-34H,15,17-21H2,1-14H3/t22-,23-,25+,26+,27+,31-,32+/m1/s1
InChIKeyVFAIHDFFWCNNFY-GYWFIKDSSA-N
MW599.01 g/mol
LogP7.82
Rot. Bonds7

About (1S,3S,4S,5S,8R,9S,11R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol

(1S,3S,4S,5S,8R,9S,11R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol (PubChem CID 14945839) has the molecular formula C32H62O6Si2 and a molecular weight of 599.01 g/mol. Its IUPAC name is (1S,3S,4S,5S,8R,9S,11R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol.

Molecular Properties

Compound Name(1S,3S,4S,5S,8R,9S,11R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol
PubChem CID14945839
Molecular FormulaC32H62O6Si2
Molecular Weight599.01 g/mol
Exact Mass598.41
IUPAC Name(1S,3S,4S,5S,8R,9S,11R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol
SMILESCOCO[C@H]1CC[C@@]2(C)[C@@H](O)C[C@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@H](C[C@@H]2[C@]1(O)O[Si](C)(C)C(C)(C)C)C3(C)C
InChIInChI=1S/C32H62O6Si2/c1-28(2,3)39(11,12)37-24-16-15-22-19-26(33)31(9)18-17-27(36-21-35-10)32(34,38-40(13,14)29(4,5)6)25(31)20-23(24)30(22,7)8/h16,22-23,25-27,33-34H,15,17-21H2,1-14H3/t22-,23-,25+,26+,27+,31-,32+/m1/s1
InChIKeyVFAIHDFFWCNNFY-GYWFIKDSSA-N
XLogP7.82
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.01
LogP ≤ 57.82
H-Bond Donors ≤ 52
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'}

Analyze (1S,3S,4S,5S,8R,9S,11R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol with MolForge

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Related Compounds

(3S,4S,5S,8R,9R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol
CID 117070598
(3S,4S,5S,8R)-4,5,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-en-9-one
CID 117070426
tert-butyl-dimethyl-[[(3R,5S,8R,9R,10R)-5,9,10-tris(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-13-enyl]oxy]silane
CID 117070434
ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
CID 11732131
methyl (3S,3aS,5R,10aR,10bR)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)-3a-methyl-2,3,4,5,7,10,10a,10b-octahydro-1H-cyclohepta[e]indene-8-carboxylate
CID 102041496
(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 102482533
[(2R,5S,7R,8S,9S,10R,12R,13R,14S,17S)-7,12-bis[[tert-butyl(dimethyl)silyl]oxy]-17-(methoxymethoxy)-2,9,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]oxy-trimethylsilane
CID 25233347
tert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane
CID 155929220
(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one;[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]oxy-trimethylsilane
CID 158558064
tert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane
CID 162786768
(5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-2,3,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-ol
CID 10869159
(1S,2R,4R,5R,9R,10S,12S)-5-[tert-butyl(dimethyl)silyl]oxy-9,15,15-trimethyltricyclo[10.2.1.04,9]pentadecane-1,2,10-triol
CID 99772101

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5S,8R,9S,11R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol?
The IUPAC name of (1S,3S,4S,5S,8R,9S,11R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol (CID 14945839) is (1S,3S,4S,5S,8R,9S,11R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol.
What is the SMILES notation for (1S,3S,4S,5S,8R,9S,11R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol?
The canonical SMILES for (1S,3S,4S,5S,8R,9S,11R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol is COCO[C@H]1CC[C@@]2(C)[C@@H](O)C[C@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@H](C[C@@H]2[C@]1(O)O[Si](C)(C)C(C)(C)C)C3(C)C.
What is the InChIKey of (1S,3S,4S,5S,8R,9S,11R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol?
The InChIKey is VFAIHDFFWCNNFY-GYWFIKDSSA-N. The full InChI is InChI=1S/C32H62O6Si2/c1-28(2,3)39(11,12)37-24-16-15-22-19-26(33)31(9)18-17-27(36-21-35-10)32(34,38-40(13,14)29(4,5)6)25(31)20-23(24)30(22,7)8/h16,22-23,25-27,33-34H,15,17-21H2,1-14H3/t22-,23-,25+,26+,27+,31-,32+/m1/s1.
What are the key properties of (1S,3S,4S,5S,8R,9S,11R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol?
(1S,3S,4S,5S,8R,9S,11R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol has a molecular weight of 599.01 g/mol, XLogP of 7.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5S,8R,9S,11R)-4,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)-8,15,15-trimethyltricyclo[9.3.1.03,8]pentadec-13-ene-4,9-diol is sourced from PubChem (CID 14945839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).