(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

C26H45ClO3Si — CID 125036395

IUPAC(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
SMILESCC1(C)[C@H]2CC[C@@]13[C@H](Cl)C(=O)[C@@H]3C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]1(C)[C@@H](O)C2
InChIInChI=1S/C26H45ClO3Si/c1-23(2,3)31(7,8)30-19-10-9-12-25(6)17(19)15-18-21(29)22(27)26(18)13-11-16(14-20(25)28)24(26,4)5/h16-20,22,28H,9-15H2,1-8H3/t16-,17-,18-,19-,20-,22+,25+,26+/m0/s1
InChIKeyWCMMBNGYLSPLMX-OUTGOGLXSA-N
MW469.18 g/mol
LogP6.57
Rot. Bonds2

About (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

(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 (PubChem CID 125036395) has the molecular formula C26H45ClO3Si and a molecular weight of 469.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125036395
Molecular FormulaC26H45ClO3Si
Molecular Weight469.18 g/mol
Exact Mass468.28
IUPAC Name(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
SMILESCC1(C)[C@H]2CC[C@@]13[C@H](Cl)C(=O)[C@@H]3C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]1(C)[C@@H](O)C2
InChIInChI=1S/C26H45ClO3Si/c1-23(2,3)31(7,8)30-19-10-9-12-25(6)17(19)15-18-21(29)22(27)26(18)13-11-16(14-20(25)28)24(26,4)5/h16-20,22,28H,9-15H2,1-8H3/t16-,17-,18-,19-,20-,22+,25+,26+/m0/s1
InChIKeyWCMMBNGYLSPLMX-OUTGOGLXSA-N
XLogP6.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.18
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
[(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
dimethyl 2-[2-[1-[(7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]cyclopropyl]ethyl]propanedioate
CID 68572098
[(1R,3S,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl] 2-chloroacetate
CID 99772040
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
(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-[[(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
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,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048
(1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one
CID 10689364
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
(1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one
CID 177438963

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@H]2CC[C@@]13[C@H](Cl)C(=O)[C@@H]3C[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,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?
The InChIKey is WCMMBNGYLSPLMX-OUTGOGLXSA-N. The full InChI is InChI=1S/C26H45ClO3Si/c1-23(2,3)31(7,8)30-19-10-9-12-25(6)17(19)15-18-21(29)22(27)26(18)13-11-16(14-20(25)28)24(26,4)5/h16-20,22,28H,9-15H2,1-8H3/t16-,17-,18-,19-,20-,22+,25+,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 469.18 g/mol, XLogP of 6.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125036395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).