1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-trimethylsilylprop-2-yn-1-one

C27H46O3Si — CID 166444580

IUPAC1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-trimethylsilylprop-2-yn-1-one
SMILESCCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)C(=O)C#C[Si](C)(C)C
InChIInChI=1S/C27H46O3Si/c1-8-9-10-11-13-21(2)23-17-16-22-24(14-12-15-25(22)30-20-29-4)27(23,3)26(28)18-19-31(5,6)7/h16-17,21-25H,8-15,20H2,1-7H3/t21-,22+,23+,24-,25-,27-/m1/s1
InChIKeyNOEYHRMHLMZMMS-VBIGLTOZSA-N
MW446.75 g/mol
LogP6.64
Rot. Bonds10

About 1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-trimethylsilylprop-2-yn-1-one

1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-trimethylsilylprop-2-yn-1-one (PubChem CID 166444580) has the molecular formula C27H46O3Si and a molecular weight of 446.75 g/mol. Its IUPAC name is 1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-trimethylsilylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-trimethylsilylprop-2-yn-1-one
PubChem CID166444580
Molecular FormulaC27H46O3Si
Molecular Weight446.75 g/mol
Exact Mass446.32
IUPAC Name1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-trimethylsilylprop-2-yn-1-one
SMILESCCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)C(=O)C#C[Si](C)(C)C
InChIInChI=1S/C27H46O3Si/c1-8-9-10-11-13-21(2)23-17-16-22-24(14-12-15-25(22)30-20-29-4)27(23,3)26(28)18-19-31(5,6)7/h16-17,21-25H,8-15,20H2,1-7H3/t21-,22+,23+,24-,25-,27-/m1/s1
InChIKeyNOEYHRMHLMZMMS-VBIGLTOZSA-N
XLogP6.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.75
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-trimethylsilylprop-2-yn-1-one with MolForge

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Related Compounds

ethyl 5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 166444411
decan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate
CID 15468347
octan-2-yl (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate
CID 101034855
[2-(methoxymethoxy)cyclopentyl]oxy-trimethylsilane
CID 141374602
1,2-di(heptan-2-yloxy)cyclohexane
CID 91603551
[(2S,5R,6S)-6-decyl-5-(methoxymethoxy)oxan-2-yl]methanol
CID 11023515
octan-2-yl N,N-diethylcarbamate
CID 175430238
1-trimethylsilylheptadeca-1,4-diyn-3-one
CID 138980142
[(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate
CID 67609595
2-(methoxymethoxy)nonane
CID 13203850
7-[(3S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl acetate
CID 67607980
[3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate
CID 74220966

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-trimethylsilylprop-2-yn-1-one?
The IUPAC name of 1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-trimethylsilylprop-2-yn-1-one (CID 166444580) is 1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-trimethylsilylprop-2-yn-1-one.
What is the SMILES notation for 1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-trimethylsilylprop-2-yn-1-one?
The canonical SMILES for 1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-trimethylsilylprop-2-yn-1-one is CCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)C(=O)C#C[Si](C)(C)C.
What is the InChIKey of 1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-trimethylsilylprop-2-yn-1-one?
The InChIKey is NOEYHRMHLMZMMS-VBIGLTOZSA-N. The full InChI is InChI=1S/C27H46O3Si/c1-8-9-10-11-13-21(2)23-17-16-22-24(14-12-15-25(22)30-20-29-4)27(23,3)26(28)18-19-31(5,6)7/h16-17,21-25H,8-15,20H2,1-7H3/t21-,22+,23+,24-,25-,27-/m1/s1.
What are the key properties of 1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-trimethylsilylprop-2-yn-1-one?
1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-trimethylsilylprop-2-yn-1-one has a molecular weight of 446.75 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-trimethylsilylprop-2-yn-1-one is sourced from PubChem (CID 166444580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).