(1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol

C24H38O6Si — CID 102036233

IUPAC(1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
SMILESCCCCC12O[C@@H]3[C@@H](OCc4ccccc4)[C@H](O1)[C@@H](O)[C@H](O2)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H38O6Si/c1-7-8-14-24-27-18-17(25)19(28-24)22(30-31(5,6)23(2,3)4)21(29-24)20(18)26-15-16-12-10-9-11-13-16/h9-13,17-22,25H,7-8,14-15H2,1-6H3/t17-,18-,19+,20+,21-,22+,24?/m1/s1
InChIKeyOVJKTMHUAFJGHK-YRFHUNTPSA-N
MW450.65 g/mol
LogP4.36
Rot. Bonds8

About (1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol

(1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol (PubChem CID 102036233) has the molecular formula C24H38O6Si and a molecular weight of 450.65 g/mol. Its IUPAC name is (1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol.

Molecular Properties

Compound Name(1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
PubChem CID102036233
Molecular FormulaC24H38O6Si
Molecular Weight450.65 g/mol
Exact Mass450.24
IUPAC Name(1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
SMILESCCCCC12O[C@@H]3[C@@H](OCc4ccccc4)[C@H](O1)[C@@H](O)[C@H](O2)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H38O6Si/c1-7-8-14-24-27-18-17(25)19(28-24)22(30-31(5,6)23(2,3)4)21(29-24)20(18)26-15-16-12-10-9-11-13-16/h9-13,17-22,25H,7-8,14-15H2,1-6H3/t17-,18-,19+,20+,21-,22+,24?/m1/s1
InChIKeyOVJKTMHUAFJGHK-YRFHUNTPSA-N
XLogP4.36
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol with MolForge

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Related Compounds

(5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
CID 71818496
3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
CID 73048472
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
(1R,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxycyclohexan-1-ol
CID 10616882
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(2R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 71166590
tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate
CID 11397197
(1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol
CID 46854914
(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
CID 53473858
[(3aR,4S,6S,7S,7aS)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 24787028
(1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol
CID 10787877

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol?
The IUPAC name of (1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol (CID 102036233) is (1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol.
What is the SMILES notation for (1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol?
The canonical SMILES for (1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol is CCCCC12O[C@@H]3[C@@H](OCc4ccccc4)[C@H](O1)[C@@H](O)[C@H](O2)[C@@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol?
The InChIKey is OVJKTMHUAFJGHK-YRFHUNTPSA-N. The full InChI is InChI=1S/C24H38O6Si/c1-7-8-14-24-27-18-17(25)19(28-24)22(30-31(5,6)23(2,3)4)21(29-24)20(18)26-15-16-12-10-9-11-13-16/h9-13,17-22,25H,7-8,14-15H2,1-6H3/t17-,18-,19+,20+,21-,22+,24?/m1/s1.
What are the key properties of (1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol?
(1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol has a molecular weight of 450.65 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol is sourced from PubChem (CID 102036233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).