(1S)-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-ol

C27H48O3Si — CID 166444579

IUPAC(1S)-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-ol
SMILESCCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)[C@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C27H48O3Si/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/h16-17,21-26,28H,8-15,20H2,1-7H3/t21-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKeyJMPYEDKMZQFEFE-DBNURNLQSA-N
MW448.76 g/mol
LogP6.43
Rot. Bonds10

About (1S)-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-ol

(1S)-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-ol (PubChem CID 166444579) has the molecular formula C27H48O3Si and a molecular weight of 448.76 g/mol. Its IUPAC name is (1S)-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-ol.

Molecular Properties

Compound Name(1S)-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-ol
PubChem CID166444579
Molecular FormulaC27H48O3Si
Molecular Weight448.76 g/mol
Exact Mass448.34
IUPAC Name(1S)-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-ol
SMILESCCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)[C@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C27H48O3Si/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/h16-17,21-26,28H,8-15,20H2,1-7H3/t21-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKeyJMPYEDKMZQFEFE-DBNURNLQSA-N
XLogP6.43
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.76
LogP ≤ 56.43
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-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-ol?
The IUPAC name of (1S)-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-ol (CID 166444579) is (1S)-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-ol.
What is the SMILES notation for (1S)-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-ol?
The canonical SMILES for (1S)-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-ol is CCCCCC[C@@H](C)[C@@H]1C=C[C@H]2[C@@H](CCC[C@H]2OCOC)[C@]1(C)[C@H](O)C#C[Si](C)(C)C.
What is the InChIKey of (1S)-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-ol?
The InChIKey is JMPYEDKMZQFEFE-DBNURNLQSA-N. The full InChI is InChI=1S/C27H48O3Si/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/h16-17,21-26,28H,8-15,20H2,1-7H3/t21-,22+,23+,24-,25-,26-,27-/m1/s1.
What are the key properties of (1S)-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-ol?
(1S)-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-ol has a molecular weight of 448.76 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-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-ol is sourced from PubChem (CID 166444579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).