(4R,13R)-4-ethyl-13-methyl-10-oxa-9λ6-thia-8-azatetracyclo[5.5.1.11,7.04,13]tetradecane 9,9-dioxide

C14H23NO3S — CID 138531912

IUPAC(4R,13R)-4-ethyl-13-methyl-10-oxa-9λ6-thia-8-azatetracyclo[5.5.1.11,7.04,13]tetradecane 9,9-dioxide
SMILESCC[C@@]12CCC34CCOS(=O)(=O)NC(CC1)(C3)[C@@]42C
InChIInChI=1S/C14H23NO3S/c1-3-12-4-5-13-8-9-18-19(16,17)15-14(10-13,7-6-12)11(12,13)2/h15H,3-10H2,1-2H3/t11-,12-,13?,14?/m1/s1
InChIKeyWCIKPXVLNKAPAN-IWMBGFJWSA-N
MW285.41 g/mol
LogP2.36
Rot. Bonds1

About (4R,13R)-4-ethyl-13-methyl-10-oxa-9λ6-thia-8-azatetracyclo[5.5.1.11,7.04,13]tetradecane 9,9-dioxide

(4R,13R)-4-ethyl-13-methyl-10-oxa-9λ6-thia-8-azatetracyclo[5.5.1.11,7.04,13]tetradecane 9,9-dioxide (PubChem CID 138531912) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is (4R,13R)-4-ethyl-13-methyl-10-oxa-9λ6-thia-8-azatetracyclo[5.5.1.11,7.04,13]tetradecane 9,9-dioxide.

Molecular Properties

Compound Name(4R,13R)-4-ethyl-13-methyl-10-oxa-9λ6-thia-8-azatetracyclo[5.5.1.11,7.04,13]tetradecane 9,9-dioxide
PubChem CID138531912
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name(4R,13R)-4-ethyl-13-methyl-10-oxa-9λ6-thia-8-azatetracyclo[5.5.1.11,7.04,13]tetradecane 9,9-dioxide
SMILESCC[C@@]12CCC34CCOS(=O)(=O)NC(CC1)(C3)[C@@]42C
InChIInChI=1S/C14H23NO3S/c1-3-12-4-5-13-8-9-18-19(16,17)15-14(10-13,7-6-12)11(12,13)2/h15H,3-10H2,1-2H3/t11-,12-,13?,14?/m1/s1
InChIKeyWCIKPXVLNKAPAN-IWMBGFJWSA-N
XLogP2.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R,13R)-4-ethyl-13-methyl-10-oxa-9λ6-thia-8-azatetracyclo[5.5.1.11,7.04,13]tetradecane 9,9-dioxide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4R,13R)-4-ethyl-13-methyl-10-oxa-9λ6-thia-8-azatetracyclo[5.5.1.11,7.04,13]tetradecane 9,9-dioxide?
The IUPAC name of (4R,13R)-4-ethyl-13-methyl-10-oxa-9λ6-thia-8-azatetracyclo[5.5.1.11,7.04,13]tetradecane 9,9-dioxide (CID 138531912) is (4R,13R)-4-ethyl-13-methyl-10-oxa-9λ6-thia-8-azatetracyclo[5.5.1.11,7.04,13]tetradecane 9,9-dioxide.
What is the SMILES notation for (4R,13R)-4-ethyl-13-methyl-10-oxa-9λ6-thia-8-azatetracyclo[5.5.1.11,7.04,13]tetradecane 9,9-dioxide?
The canonical SMILES for (4R,13R)-4-ethyl-13-methyl-10-oxa-9λ6-thia-8-azatetracyclo[5.5.1.11,7.04,13]tetradecane 9,9-dioxide is CC[C@@]12CCC34CCOS(=O)(=O)NC(CC1)(C3)[C@@]42C.
What is the InChIKey of (4R,13R)-4-ethyl-13-methyl-10-oxa-9λ6-thia-8-azatetracyclo[5.5.1.11,7.04,13]tetradecane 9,9-dioxide?
The InChIKey is WCIKPXVLNKAPAN-IWMBGFJWSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-3-12-4-5-13-8-9-18-19(16,17)15-14(10-13,7-6-12)11(12,13)2/h15H,3-10H2,1-2H3/t11-,12-,13?,14?/m1/s1.
What are the key properties of (4R,13R)-4-ethyl-13-methyl-10-oxa-9λ6-thia-8-azatetracyclo[5.5.1.11,7.04,13]tetradecane 9,9-dioxide?
(4R,13R)-4-ethyl-13-methyl-10-oxa-9λ6-thia-8-azatetracyclo[5.5.1.11,7.04,13]tetradecane 9,9-dioxide has a molecular weight of 285.41 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,13R)-4-ethyl-13-methyl-10-oxa-9λ6-thia-8-azatetracyclo[5.5.1.11,7.04,13]tetradecane 9,9-dioxide is sourced from PubChem (CID 138531912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).