(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol

C19H36O4Si — CID 102482533

IUPAC(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
SMILESCOCOCC1=C2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C19H36O4Si/c1-18(2,3)24(6,7)23-17-9-8-15-14(12-22-13-21-5)16(20)10-11-19(15,17)4/h16-17,20H,8-13H2,1-7H3/t16-,17-,19-/m0/s1
InChIKeyOMJDDBRUIJSGRE-LNLFQRSKSA-N
MW356.58 g/mol
LogP4.25
Rot. Bonds6

About (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol

(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol (PubChem CID 102482533) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol.

Molecular Properties

Compound Name(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
PubChem CID102482533
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Name(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
SMILESCOCOCC1=C2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C19H36O4Si/c1-18(2,3)24(6,7)23-17-9-8-15-14(12-22-13-21-5)16(20)10-11-19(15,17)4/h16-17,20H,8-13H2,1-7H3/t16-,17-,19-/m0/s1
InChIKeyOMJDDBRUIJSGRE-LNLFQRSKSA-N
XLogP4.25
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol with MolForge

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Related Compounds

methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
CID 58379359
[(1R)-2-bromo-3-(methoxymethoxymethyl)-4,4-dimethylcyclohexyl]oxy-tert-butyl-dimethylsilane
CID 102245911
(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,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048
tert-butyl-dimethyl-(4-methylidenespiro[4.4]nonan-1-yl)oxysilane
CID 171844194
tert-butyl-[[(1S,2R,5R)-7-(methoxymethoxy)-6,6-dimethyl-2-tricyclo[3.3.3.01,5]undecanyl]oxy]-dimethylsilane
CID 162786768
(3aR,4R,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 10882987
(3aR,4S,5S,7S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 11089770
(3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one
CID 117070993
(8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-1,2,3,5,7,8-hexahydronaphthalene-2,3-diol
CID 102023847
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
(1R,2R,4R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-1-(3-methylbut-2-enyl)-4-prop-1-en-2-ylcyclohexan-1-ol
CID 135026332

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol?
The IUPAC name of (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol (CID 102482533) is (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol.
What is the SMILES notation for (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol?
The canonical SMILES for (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol is COCOCC1=C2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol?
The InChIKey is OMJDDBRUIJSGRE-LNLFQRSKSA-N. The full InChI is InChI=1S/C19H36O4Si/c1-18(2,3)24(6,7)23-17-9-8-15-14(12-22-13-21-5)16(20)10-11-19(15,17)4/h16-17,20H,8-13H2,1-7H3/t16-,17-,19-/m0/s1.
What are the key properties of (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol?
(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol has a molecular weight of 356.58 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol is sourced from PubChem (CID 102482533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).