(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

C24H46O4Si — CID 99772101

IUPAC(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
SMILESCC1(C)[C@H]2CC[C@@]1(O)[C@H](O)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]1(C)[C@@H](O)C2
InChIInChI=1S/C24H46O4Si/c1-21(2,3)29(7,8)28-18-10-9-12-23(6)17(18)15-20(26)24(27)13-11-16(14-19(23)25)22(24,4)5/h16-20,25-27H,9-15H2,1-8H3/t16-,17-,18+,19-,20+,23+,24+/m0/s1
InChIKeyCCKINLAWKCWDHU-GFVCYSRNSA-N
MW426.71 g/mol
LogP4.87
Rot. Bonds2

About (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

(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 (PubChem CID 99772101) has the molecular formula C24H46O4Si and a molecular weight of 426.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99772101
Molecular FormulaC24H46O4Si
Molecular Weight426.71 g/mol
Exact Mass426.32
IUPAC Name(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
SMILESCC1(C)[C@H]2CC[C@@]1(O)[C@H](O)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]1(C)[C@@H](O)C2
InChIInChI=1S/C24H46O4Si/c1-21(2,3)29(7,8)28-18-10-9-12-23(6)17(18)15-20(26)24(27)13-11-16(14-19(23)25)22(24,4)5/h16-20,25-27H,9-15H2,1-8H3/t16-,17-,18+,19-,20+,23+,24+/m0/s1
InChIKeyCCKINLAWKCWDHU-GFVCYSRNSA-N
XLogP4.87
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.71
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1S,2S,4R,6R,7S,11R,12S,14S)-7-[tert-butyl(dimethyl)silyl]oxy-2-chloro-12-hydroxy-11,17,17-trimethyltetracyclo[12.2.1.01,4.06,11]heptadecan-3-one
CID 125036395
[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 15168730
2-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
CID 58906178
(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048
(2R)-2-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
CID 102024165
tert-butyl-[[(4S)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy]-dimethylsilane
CID 58672922
tert-butyl-[[(1R,3R,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl]oxy]-dimethylsilane
CID 99772226
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
[(1R,3aR,4S,7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 67747448
methyl 4-[1-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]butanoate
CID 68585378
[(1R,3aR,4S,7aR)-7a-methyl-1-pent-4-yn-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 174105626
6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloctan-2-ol
CID 68587917

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@H]2CC[C@@]1(O)[C@H](O)C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]1(C)[C@@H](O)C2.
What is the InChIKey of (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?
The InChIKey is CCKINLAWKCWDHU-GFVCYSRNSA-N. The full InChI is InChI=1S/C24H46O4Si/c1-21(2,3)29(7,8)28-18-10-9-12-23(6)17(18)15-20(26)24(27)13-11-16(14-19(23)25)22(24,4)5/h16-20,25-27H,9-15H2,1-8H3/t16-,17-,18+,19-,20+,23+,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.71 g/mol, XLogP of 4.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99772101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).