2-[(3R,3aR,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid

C22H40O5Si — CID 166448820

IUPAC2-[(3R,3aR,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid
SMILESCOC[C@@]1(C)C2CC[C@@H](C)[C@]2(CC(=O)O)CC(=O)C1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O5Si/c1-15-10-11-16-20(5,14-26-7)21(6,27-28(8,9)19(2,3)4)17(23)12-22(15,16)13-18(24)25/h15-16H,10-14H2,1-9H3,(H,24,25)/t15-,16?,20+,21?,22-/m1/s1
InChIKeyFUSXJTDVHBMBHF-GUBDIQGUSA-N
MW412.64 g/mol
LogP4.90
Rot. Bonds6

About 2-[(3R,3aR,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid

2-[(3R,3aR,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid (PubChem CID 166448820) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is 2-[(3R,3aR,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,3aR,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid
PubChem CID166448820
Molecular FormulaC22H40O5Si
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Name2-[(3R,3aR,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid
SMILESCOC[C@@]1(C)C2CC[C@@H](C)[C@]2(CC(=O)O)CC(=O)C1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O5Si/c1-15-10-11-16-20(5,14-26-7)21(6,27-28(8,9)19(2,3)4)17(23)12-22(15,16)13-18(24)25/h15-16H,10-14H2,1-9H3,(H,24,25)/t15-,16?,20+,21?,22-/m1/s1
InChIKeyFUSXJTDVHBMBHF-GUBDIQGUSA-N
XLogP4.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.64
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3R,3aR,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid with MolForge

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Related Compounds

(3aS,5aR,6R,8aR,8bR)-6-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-5a-methyl-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
CID 46894182
2-[(3R,3aR,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid
CID 134957280
Maimone78
CID 139124867
2-[(3R,3aR)-3,6,7,7-tetramethyl-5-oxo-6-trimethylsilyloxy-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid
CID 166448824
methyl (2aR,3aS,5S,6aR,7aS)-2a-{[tert-butyl(dimethyl)silyl]oxy}-5,7a-dimethyl-3-oxodecahydro-1H-cyclobuta[f]indene-5-carboxylate
CID 13943380
(3alpha,5beta)-21-(Acetyloxy)-3-[[(1,1-diMethylethyl)diMethylsilyl]oxy]-17-hydroxy-pregnane-11,20-dione
CID 14682514
[(3R,5S,8S,9S,10S,13S,14S,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 45258983
[2-[(3S,5R,8S,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 71314388
(3alpha,5beta)-3-{[tert-Butyl(dimethyl)silyl]oxy}-17-hydroxy-11,20-dioxopregnan-21-yl acetate
CID 71314393
Methyl (2AR,3AS,5S,6AR,7AS)-5,7A-dimethyl-3-oxo-2A-[(trimethylsilyl)oxy]decahydro-1H-cyclobuta[F]indene-5-carboxylate
CID 99771721

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aR,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid?
The IUPAC name of 2-[(3R,3aR,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid (CID 166448820) is 2-[(3R,3aR,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid.
What is the SMILES notation for 2-[(3R,3aR,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid?
The canonical SMILES for 2-[(3R,3aR,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid is COC[C@@]1(C)C2CC[C@@H](C)[C@]2(CC(=O)O)CC(=O)C1(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(3R,3aR,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid?
The InChIKey is FUSXJTDVHBMBHF-GUBDIQGUSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-15-10-11-16-20(5,14-26-7)21(6,27-28(8,9)19(2,3)4)17(23)12-22(15,16)13-18(24)25/h15-16H,10-14H2,1-9H3,(H,24,25)/t15-,16?,20+,21?,22-/m1/s1.
What are the key properties of 2-[(3R,3aR,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid?
2-[(3R,3aR,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid has a molecular weight of 412.64 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aR,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid is sourced from PubChem (CID 166448820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).