(1R,8aS)-8a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-oxo-1-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-naphthalene-1-carbonitrile

C20H31NO4Si — CID 11222658

IUPAC(1R,8aS)-8a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-oxo-1-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-naphthalene-1-carbonitrile
SMILESCC1(C)OC[C@H](C[C@@]23CCC(=O)C=C2CCC[C@@]3(C#N)O[Si](C)(C)C)O1
InChIInChI=1S/C20H31NO4Si/c1-18(2)23-13-17(24-18)12-19-10-8-16(22)11-15(19)7-6-9-20(19,14-21)25-26(3,4)5/h11,17H,6-10,12-13H2,1-5H3/t17-,19-,20-/m0/s1
InChIKeyAEIKTFYUJYQAOQ-IHPCNDPISA-N
MW377.56 g/mol
LogP4.10
Rot. Bonds4

About (1R,8aS)-8a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-oxo-1-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-naphthalene-1-carbonitrile

(1R,8aS)-8a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-oxo-1-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-naphthalene-1-carbonitrile (PubChem CID 11222658) has the molecular formula C20H31NO4Si and a molecular weight of 377.56 g/mol. Its IUPAC name is (1R,8aS)-8a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-oxo-1-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name(1R,8aS)-8a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-oxo-1-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-naphthalene-1-carbonitrile
PubChem CID11222658
Molecular FormulaC20H31NO4Si
Molecular Weight377.56 g/mol
Exact Mass377.20
IUPAC Name(1R,8aS)-8a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-oxo-1-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-naphthalene-1-carbonitrile
SMILESCC1(C)OC[C@H](C[C@@]23CCC(=O)C=C2CCC[C@@]3(C#N)O[Si](C)(C)C)O1
InChIInChI=1S/C20H31NO4Si/c1-18(2)23-13-17(24-18)12-19-10-8-16(22)11-15(19)7-6-9-20(19,14-21)25-26(3,4)5/h11,17H,6-10,12-13H2,1-5H3/t17-,19-,20-/m0/s1
InChIKeyAEIKTFYUJYQAOQ-IHPCNDPISA-N
XLogP4.10
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,8aS)-8a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-oxo-1-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-naphthalene-1-carbonitrile with MolForge

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Related Compounds

(7aR)-7a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,3,6,7-tetrahydroindene-1,5-dione
CID 45101834
(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-17-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124903318
(8R,9R,10R,13S,14R,17R)-10,13-dimethyl-3,11-dioxo-17-trimethylsilyloxy-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 124867519
(8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 14680111
2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile
CID 101229953
2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile
CID 10583394
8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 45101837
(4S)-4-[(1-iodocyclopropyl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 66849166
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid
CID 145333613
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile
CID 14374516
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinic acid
CID 78010924

Frequently Asked Questions

What is the IUPAC name of (1R,8aS)-8a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-oxo-1-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of (1R,8aS)-8a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-oxo-1-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-naphthalene-1-carbonitrile (CID 11222658) is (1R,8aS)-8a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-oxo-1-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for (1R,8aS)-8a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-oxo-1-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for (1R,8aS)-8a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-oxo-1-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-naphthalene-1-carbonitrile is CC1(C)OC[C@H](C[C@@]23CCC(=O)C=C2CCC[C@@]3(C#N)O[Si](C)(C)C)O1.
What is the InChIKey of (1R,8aS)-8a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-oxo-1-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-naphthalene-1-carbonitrile?
The InChIKey is AEIKTFYUJYQAOQ-IHPCNDPISA-N. The full InChI is InChI=1S/C20H31NO4Si/c1-18(2)23-13-17(24-18)12-19-10-8-16(22)11-15(19)7-6-9-20(19,14-21)25-26(3,4)5/h11,17H,6-10,12-13H2,1-5H3/t17-,19-,20-/m0/s1.
What are the key properties of (1R,8aS)-8a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-oxo-1-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-naphthalene-1-carbonitrile?
(1R,8aS)-8a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-oxo-1-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-naphthalene-1-carbonitrile has a molecular weight of 377.56 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8aS)-8a-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-oxo-1-trimethylsilyloxy-3,4,7,8-tetrahydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 11222658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).