tert-butyl-[[(1R,4S,5S,10S)-14-methoxy-4-methyl-5-pentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraenyl]oxy]-dimethylsilane

C28H42O2Si — CID 10939067

IUPACtert-butyl-[[(1R,4S,5S,10S)-14-methoxy-4-methyl-5-pentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraenyl]oxy]-dimethylsilane
SMILESCOc1ccc2c(c1)C[C@@H]1CCC[C@@]23CC[C@@]2(C)C(=C13)CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H42O2Si/c1-26(2,3)31(6,7)30-24-13-12-23-25-19-9-8-14-28(25,16-15-27(23,24)4)22-11-10-21(29-5)18-20(22)17-19/h10-11,18-19,24H,8-9,12-17H2,1-7H3/t19-,24-,27-,28+/m0/s1
InChIKeyNMRYBCTVOHWQFQ-ORQXCSHSSA-N
MW438.73 g/mol
LogP7.57
Rot. Bonds3

About tert-butyl-[[(1R,4S,5S,10S)-14-methoxy-4-methyl-5-pentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraenyl]oxy]-dimethylsilane

tert-butyl-[[(1R,4S,5S,10S)-14-methoxy-4-methyl-5-pentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraenyl]oxy]-dimethylsilane (PubChem CID 10939067) has the molecular formula C28H42O2Si and a molecular weight of 438.73 g/mol. Its IUPAC name is tert-butyl-[[(1R,4S,5S,10S)-14-methoxy-4-methyl-5-pentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraenyl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,4S,5S,10S)-14-methoxy-4-methyl-5-pentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraenyl]oxy]-dimethylsilane
PubChem CID10939067
Molecular FormulaC28H42O2Si
Molecular Weight438.73 g/mol
Exact Mass438.30
IUPAC Nametert-butyl-[[(1R,4S,5S,10S)-14-methoxy-4-methyl-5-pentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraenyl]oxy]-dimethylsilane
SMILESCOc1ccc2c(c1)C[C@@H]1CCC[C@@]23CC[C@@]2(C)C(=C13)CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H42O2Si/c1-26(2,3)31(6,7)30-24-13-12-23-25-19-9-8-14-28(25,16-15-27(23,24)4)22-11-10-21(29-5)18-20(22)17-19/h10-11,18-19,24H,8-9,12-17H2,1-7H3/t19-,24-,27-,28+/m0/s1
InChIKeyNMRYBCTVOHWQFQ-ORQXCSHSSA-N
XLogP7.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.73
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,4S,5S,10S,20R)-5-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-4-methylpentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraen-20-ol
CID 24941820
[(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol
CID 24751393
bis[[(1S,4aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl] 4-[tert-butyl(dimethyl)silyl]oxybenzene-1,2-dicarboxylate
CID 100998281
methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
CID 58379359
3-[(9R,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-9-yl]propanal
CID 11048723
N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2,2-dimethyloxan-4-amine
CID 83035402
tert-butyl-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
CID 15713351
(7S,8R,9S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-ol
CID 11475940
(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 102482533
(4aR,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(2,5-dimethoxyphenyl)-1,1-dimethyl-3,4,4a,5,6,9-hexahydro-2H-benzo[7]annulen-9a-ol
CID 134941679
trans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol
CID 11122068
tert-butyl-[[(8R,9S,13S,14S,17S)-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
CID 11395832

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,4S,5S,10S)-14-methoxy-4-methyl-5-pentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraenyl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1R,4S,5S,10S)-14-methoxy-4-methyl-5-pentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraenyl]oxy]-dimethylsilane (CID 10939067) is tert-butyl-[[(1R,4S,5S,10S)-14-methoxy-4-methyl-5-pentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraenyl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1R,4S,5S,10S)-14-methoxy-4-methyl-5-pentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraenyl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1R,4S,5S,10S)-14-methoxy-4-methyl-5-pentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraenyl]oxy]-dimethylsilane is COc1ccc2c(c1)C[C@@H]1CCC[C@@]23CC[C@@]2(C)C(=C13)CC[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(1R,4S,5S,10S)-14-methoxy-4-methyl-5-pentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraenyl]oxy]-dimethylsilane?
The InChIKey is NMRYBCTVOHWQFQ-ORQXCSHSSA-N. The full InChI is InChI=1S/C28H42O2Si/c1-26(2,3)31(6,7)30-24-13-12-23-25-19-9-8-14-28(25,16-15-27(23,24)4)22-11-10-21(29-5)18-20(22)17-19/h10-11,18-19,24H,8-9,12-17H2,1-7H3/t19-,24-,27-,28+/m0/s1.
What are the key properties of tert-butyl-[[(1R,4S,5S,10S)-14-methoxy-4-methyl-5-pentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraenyl]oxy]-dimethylsilane?
tert-butyl-[[(1R,4S,5S,10S)-14-methoxy-4-methyl-5-pentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraenyl]oxy]-dimethylsilane has a molecular weight of 438.73 g/mol, XLogP of 7.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,4S,5S,10S)-14-methoxy-4-methyl-5-pentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraenyl]oxy]-dimethylsilane is sourced from PubChem (CID 10939067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).