(1R,4S,7S,8S,9S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-2,2,4-trimethyl-3-oxatricyclo[6.2.2.04,9]dodecane-7,9-diol

C21H40O5Si — CID 101205734

IUPAC(1R,4S,7S,8S,9S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-2,2,4-trimethyl-3-oxatricyclo[6.2.2.04,9]dodecane-7,9-diol
SMILESCC1(C)O[C@@]2(C)CC[C@H](O)[C@@]3(CO)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@]32O
InChIInChI=1S/C21H40O5Si/c1-17(2,3)27(7,8)25-16-11-14-12-21(24)19(6,26-18(14,4)5)10-9-15(23)20(16,21)13-22/h14-16,22-24H,9-13H2,1-8H3/t14-,15+,16-,19+,20+,21-/m1/s1
InChIKeyCIYPKVZFENFSER-XQMBYAHQSA-N
MW400.63 g/mol
LogP3.22
Rot. Bonds3

About (1R,4S,7S,8S,9S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-2,2,4-trimethyl-3-oxatricyclo[6.2.2.04,9]dodecane-7,9-diol

(1R,4S,7S,8S,9S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-2,2,4-trimethyl-3-oxatricyclo[6.2.2.04,9]dodecane-7,9-diol (PubChem CID 101205734) has the molecular formula C21H40O5Si and a molecular weight of 400.63 g/mol. Its IUPAC name is (1R,4S,7S,8S,9S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-2,2,4-trimethyl-3-oxatricyclo[6.2.2.04,9]dodecane-7,9-diol.

Molecular Properties

Compound Name(1R,4S,7S,8S,9S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-2,2,4-trimethyl-3-oxatricyclo[6.2.2.04,9]dodecane-7,9-diol
PubChem CID101205734
Molecular FormulaC21H40O5Si
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Name(1R,4S,7S,8S,9S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-2,2,4-trimethyl-3-oxatricyclo[6.2.2.04,9]dodecane-7,9-diol
SMILESCC1(C)O[C@@]2(C)CC[C@H](O)[C@@]3(CO)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@]32O
InChIInChI=1S/C21H40O5Si/c1-17(2,3)27(7,8)25-16-11-14-12-21(24)19(6,26-18(14,4)5)10-9-15(23)20(16,21)13-22/h14-16,22-24H,9-13H2,1-8H3/t14-,15+,16-,19+,20+,21-/m1/s1
InChIKeyCIYPKVZFENFSER-XQMBYAHQSA-N
XLogP3.22
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,4S,5R,6R,7S,9R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl]oxy-tert-butyl-dimethylsilane
CID 101106170
tert-butyl-dimethyl-[[(1S,2R,5S)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]oxy]silane
CID 102406518
[3-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)cyclopentyl]methanol
CID 140956891
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)cyclohexane-1,4-diol
CID 11761328
[(1R,3R,6R,7S,8S)-3,7-bis(3-iodopropyl)-8-tricyclo[4.3.1.03,7]decanyl]oxy-tert-butyl-dimethylsilane
CID 139040450
(2S,3S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-3-ol
CID 23244380
(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048
(5R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,8-trimethyl-1,3,10-trioxaspiro[4.5]decan-8-ol
CID 101133967
[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-6-bicyclo[3.2.1]octanyl]methanol
CID 101226525
(1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol
CID 125034530
(3S,5R,8S,9R,10R,13R,14R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8S,9R,10R,13R,14R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 161385865
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylic acid
CID 160745300

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S,8S,9S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-2,2,4-trimethyl-3-oxatricyclo[6.2.2.04,9]dodecane-7,9-diol?
The IUPAC name of (1R,4S,7S,8S,9S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-2,2,4-trimethyl-3-oxatricyclo[6.2.2.04,9]dodecane-7,9-diol (CID 101205734) is (1R,4S,7S,8S,9S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-2,2,4-trimethyl-3-oxatricyclo[6.2.2.04,9]dodecane-7,9-diol.
What is the SMILES notation for (1R,4S,7S,8S,9S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-2,2,4-trimethyl-3-oxatricyclo[6.2.2.04,9]dodecane-7,9-diol?
The canonical SMILES for (1R,4S,7S,8S,9S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-2,2,4-trimethyl-3-oxatricyclo[6.2.2.04,9]dodecane-7,9-diol is CC1(C)O[C@@]2(C)CC[C@H](O)[C@@]3(CO)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C[C@]32O.
What is the InChIKey of (1R,4S,7S,8S,9S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-2,2,4-trimethyl-3-oxatricyclo[6.2.2.04,9]dodecane-7,9-diol?
The InChIKey is CIYPKVZFENFSER-XQMBYAHQSA-N. The full InChI is InChI=1S/C21H40O5Si/c1-17(2,3)27(7,8)25-16-11-14-12-21(24)19(6,26-18(14,4)5)10-9-15(23)20(16,21)13-22/h14-16,22-24H,9-13H2,1-8H3/t14-,15+,16-,19+,20+,21-/m1/s1.
What are the key properties of (1R,4S,7S,8S,9S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-2,2,4-trimethyl-3-oxatricyclo[6.2.2.04,9]dodecane-7,9-diol?
(1R,4S,7S,8S,9S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-2,2,4-trimethyl-3-oxatricyclo[6.2.2.04,9]dodecane-7,9-diol has a molecular weight of 400.63 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S,8S,9S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-2,2,4-trimethyl-3-oxatricyclo[6.2.2.04,9]dodecane-7,9-diol is sourced from PubChem (CID 101205734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).