1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone

C20H27NO4S — CID 118776999

IUPAC1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21
InChIInChI=1S/C20H27NO4S/c1-14-4-2-3-5-18(14)26-13-19(22)21-10-15-11-25-9-7-20(15,23)16-12-24-8-6-17(16)21/h2-5,15-17,23H,6-13H2,1H3/t15-,16+,17-,20-/m0/s1
InChIKeyAATGZITYCLQPHP-CLWJZODNSA-N
MW377.51 g/mol
LogP2.10
Rot. Bonds3

About 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone

1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone (PubChem CID 118776999) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone
PubChem CID118776999
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Name1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21
InChIInChI=1S/C20H27NO4S/c1-14-4-2-3-5-18(14)26-13-19(22)21-10-15-11-25-9-7-20(15,23)16-12-24-8-6-17(16)21/h2-5,15-17,23H,6-13H2,1H3/t15-,16+,17-,20-/m0/s1
InChIKeyAATGZITYCLQPHP-CLWJZODNSA-N
XLogP2.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone?
The IUPAC name of 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone (CID 118776999) is 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone is Cc1ccccc1SCC(=O)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21.
What is the InChIKey of 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone?
The InChIKey is AATGZITYCLQPHP-CLWJZODNSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-14-4-2-3-5-18(14)26-13-19(22)21-10-15-11-25-9-7-20(15,23)16-12-24-8-6-17(16)21/h2-5,15-17,23H,6-13H2,1H3/t15-,16+,17-,20-/m0/s1.
What are the key properties of 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone?
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone has a molecular weight of 377.51 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone is sourced from PubChem (CID 118776999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).