[(2S)-2-[(1R,2S,3S,6R,7R,10R,11R,13E)-2,11-bis(methoxymethoxy)-6,15-dimethyl-7-tetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dienyl]propoxy]-tert-butyl-dimethylsilane

C33H58O5Si — CID 102323259

IUPAC[(2S)-2-[(1R,2S,3S,6R,7R,10R,11R,13E)-2,11-bis(methoxymethoxy)-6,15-dimethyl-7-tetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dienyl]propoxy]-tert-butyl-dimethylsilane
SMILESCOCO[C@H]1[C@@H]2CC=C(C)/C(=C/C[C@@]3(OCOC)[C@@H]4CC[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]13)C2
InChIInChI=1S/C33H58O5Si/c1-23-11-12-26-19-25(23)15-18-33(37-22-35-8)28(30(26)36-21-34-7)16-17-32(6)27(13-14-29(32)33)24(2)20-38-39(9,10)31(3,4)5/h11,15,24,26-30H,12-14,16-22H2,1-10H3/b25-15+/t24-,26-,27-,28+,29-,30+,32-,33+/m1/s1
InChIKeyCQBYRIVFIDQXNK-DPSDHYPRSA-N
MW562.91 g/mol
LogP8.12
Rot. Bonds10

About [(2S)-2-[(1R,2S,3S,6R,7R,10R,11R,13E)-2,11-bis(methoxymethoxy)-6,15-dimethyl-7-tetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dienyl]propoxy]-tert-butyl-dimethylsilane

[(2S)-2-[(1R,2S,3S,6R,7R,10R,11R,13E)-2,11-bis(methoxymethoxy)-6,15-dimethyl-7-tetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dienyl]propoxy]-tert-butyl-dimethylsilane (PubChem CID 102323259) has the molecular formula C33H58O5Si and a molecular weight of 562.91 g/mol. Its IUPAC name is [(2S)-2-[(1R,2S,3S,6R,7R,10R,11R,13E)-2,11-bis(methoxymethoxy)-6,15-dimethyl-7-tetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dienyl]propoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S)-2-[(1R,2S,3S,6R,7R,10R,11R,13E)-2,11-bis(methoxymethoxy)-6,15-dimethyl-7-tetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dienyl]propoxy]-tert-butyl-dimethylsilane
PubChem CID102323259
Molecular FormulaC33H58O5Si
Molecular Weight562.91 g/mol
Exact Mass562.41
IUPAC Name[(2S)-2-[(1R,2S,3S,6R,7R,10R,11R,13E)-2,11-bis(methoxymethoxy)-6,15-dimethyl-7-tetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dienyl]propoxy]-tert-butyl-dimethylsilane
SMILESCOCO[C@H]1[C@@H]2CC=C(C)/C(=C/C[C@@]3(OCOC)[C@@H]4CC[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]13)C2
InChIInChI=1S/C33H58O5Si/c1-23-11-12-26-19-25(23)15-18-33(37-22-35-8)28(30(26)36-21-34-7)16-17-32(6)27(13-14-29(32)33)24(2)20-38-39(9,10)31(3,4)5/h11,15,24,26-30H,12-14,16-22H2,1-10H3/b25-15+/t24-,26-,27-,28+,29-,30+,32-,33+/m1/s1
InChIKeyCQBYRIVFIDQXNK-DPSDHYPRSA-N
XLogP8.12
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.91
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S)-2-[(1R,2S,3S,6R,7R,10R,11R,13E)-2,11-bis(methoxymethoxy)-6,15-dimethyl-7-tetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dienyl]propoxy]-tert-butyl-dimethylsilane with MolForge

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Related Compounds

(6R,7R,10R,11S,13E)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol
CID 102323249
(6R,7R,11S)-7-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-methyltetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dien-11-ol
CID 91217901
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 147105113
(1R,3aR,4S,7aR)-1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 139917251
(7R,8R,9S,10S,13R,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 91415059
(1S,5R,6R,9S,13E)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-13-ethenyl-6-methyl-11-prop-2-ynyltricyclo[7.6.0.02,6]pentadec-13-en-1-ol
CID 101337720
tert-butyl-[2-[(8S,9S,10R,13S,14S,17R)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propoxy]-dimethylsilane
CID 67926895
methyl (8R,9S,10S,13S,14S,17R)-17-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 67926893
4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
CID 21017718
(3S,5S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 70824110
tert-butyl-[[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 10529413
(9R,10S,13R,14R,17R)-6,8-dihydroxy-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one
CID 123923502

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,2S,3S,6R,7R,10R,11R,13E)-2,11-bis(methoxymethoxy)-6,15-dimethyl-7-tetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dienyl]propoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(2S)-2-[(1R,2S,3S,6R,7R,10R,11R,13E)-2,11-bis(methoxymethoxy)-6,15-dimethyl-7-tetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dienyl]propoxy]-tert-butyl-dimethylsilane (CID 102323259) is [(2S)-2-[(1R,2S,3S,6R,7R,10R,11R,13E)-2,11-bis(methoxymethoxy)-6,15-dimethyl-7-tetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dienyl]propoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S)-2-[(1R,2S,3S,6R,7R,10R,11R,13E)-2,11-bis(methoxymethoxy)-6,15-dimethyl-7-tetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dienyl]propoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S)-2-[(1R,2S,3S,6R,7R,10R,11R,13E)-2,11-bis(methoxymethoxy)-6,15-dimethyl-7-tetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dienyl]propoxy]-tert-butyl-dimethylsilane is COCO[C@H]1[C@@H]2CC=C(C)/C(=C/C[C@@]3(OCOC)[C@@H]4CC[C@H]([C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@@H]13)C2.
What is the InChIKey of [(2S)-2-[(1R,2S,3S,6R,7R,10R,11R,13E)-2,11-bis(methoxymethoxy)-6,15-dimethyl-7-tetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dienyl]propoxy]-tert-butyl-dimethylsilane?
The InChIKey is CQBYRIVFIDQXNK-DPSDHYPRSA-N. The full InChI is InChI=1S/C33H58O5Si/c1-23-11-12-26-19-25(23)15-18-33(37-22-35-8)28(30(26)36-21-34-7)16-17-32(6)27(13-14-29(32)33)24(2)20-38-39(9,10)31(3,4)5/h11,15,24,26-30H,12-14,16-22H2,1-10H3/b25-15+/t24-,26-,27-,28+,29-,30+,32-,33+/m1/s1.
What are the key properties of [(2S)-2-[(1R,2S,3S,6R,7R,10R,11R,13E)-2,11-bis(methoxymethoxy)-6,15-dimethyl-7-tetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dienyl]propoxy]-tert-butyl-dimethylsilane?
[(2S)-2-[(1R,2S,3S,6R,7R,10R,11R,13E)-2,11-bis(methoxymethoxy)-6,15-dimethyl-7-tetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dienyl]propoxy]-tert-butyl-dimethylsilane has a molecular weight of 562.91 g/mol, XLogP of 8.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,2S,3S,6R,7R,10R,11R,13E)-2,11-bis(methoxymethoxy)-6,15-dimethyl-7-tetracyclo[12.3.1.03,11.06,10]octadeca-13,15-dienyl]propoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 102323259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).