(3R,5R,6S,8S)-12-methoxy-6,10-dimethyl-8-(2-methylprop-1-enyl)-3-phenyl-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,9(13),10-tetraene 3-oxide

C24H29NO2S — CID 25034679

IUPAC(3R,5R,6S,8S)-12-methoxy-6,10-dimethyl-8-(2-methylprop-1-enyl)-3-phenyl-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,9(13),10-tetraene 3-oxide
SMILESCOc1cc(C)c2c3c1N=[S@](=O)(c1ccccc1)C[C@@H]3[C@@H](C)C[C@H]2C=C(C)C
InChIInChI=1S/C24H29NO2S/c1-15(2)11-18-12-16(3)20-14-28(26,19-9-7-6-8-10-19)25-24-21(27-5)13-17(4)22(18)23(20)24/h6-11,13,16,18,20H,12,14H2,1-5H3/t16-,18+,20+,28+/m0/s1
InChIKeyMPGUCNYJYKBOFV-HQKHZTASSA-N
MW395.57 g/mol
LogP6.35
Rot. Bonds3

About (3R,5R,6S,8S)-12-methoxy-6,10-dimethyl-8-(2-methylprop-1-enyl)-3-phenyl-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,9(13),10-tetraene 3-oxide

(3R,5R,6S,8S)-12-methoxy-6,10-dimethyl-8-(2-methylprop-1-enyl)-3-phenyl-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,9(13),10-tetraene 3-oxide (PubChem CID 25034679) has the molecular formula C24H29NO2S and a molecular weight of 395.57 g/mol. Its IUPAC name is (3R,5R,6S,8S)-12-methoxy-6,10-dimethyl-8-(2-methylprop-1-enyl)-3-phenyl-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,9(13),10-tetraene 3-oxide.

Molecular Properties

Compound Name(3R,5R,6S,8S)-12-methoxy-6,10-dimethyl-8-(2-methylprop-1-enyl)-3-phenyl-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,9(13),10-tetraene 3-oxide
PubChem CID25034679
Molecular FormulaC24H29NO2S
Molecular Weight395.57 g/mol
Exact Mass395.19
IUPAC Name(3R,5R,6S,8S)-12-methoxy-6,10-dimethyl-8-(2-methylprop-1-enyl)-3-phenyl-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,9(13),10-tetraene 3-oxide
SMILESCOc1cc(C)c2c3c1N=[S@](=O)(c1ccccc1)C[C@@H]3[C@@H](C)C[C@H]2C=C(C)C
InChIInChI=1S/C24H29NO2S/c1-15(2)11-18-12-16(3)20-14-28(26,19-9-7-6-8-10-19)25-24-21(27-5)13-17(4)22(18)23(20)24/h6-11,13,16,18,20H,12,14H2,1-5H3/t16-,18+,20+,28+/m0/s1
InChIKeyMPGUCNYJYKBOFV-HQKHZTASSA-N
XLogP6.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S,8S)-12-methoxy-6,10-dimethyl-8-(2-methylprop-1-enyl)-3-phenyl-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,9(13),10-tetraene 3-oxide?
The IUPAC name of (3R,5R,6S,8S)-12-methoxy-6,10-dimethyl-8-(2-methylprop-1-enyl)-3-phenyl-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,9(13),10-tetraene 3-oxide (CID 25034679) is (3R,5R,6S,8S)-12-methoxy-6,10-dimethyl-8-(2-methylprop-1-enyl)-3-phenyl-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,9(13),10-tetraene 3-oxide.
What is the SMILES notation for (3R,5R,6S,8S)-12-methoxy-6,10-dimethyl-8-(2-methylprop-1-enyl)-3-phenyl-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,9(13),10-tetraene 3-oxide?
The canonical SMILES for (3R,5R,6S,8S)-12-methoxy-6,10-dimethyl-8-(2-methylprop-1-enyl)-3-phenyl-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,9(13),10-tetraene 3-oxide is COc1cc(C)c2c3c1N=[S@](=O)(c1ccccc1)C[C@@H]3[C@@H](C)C[C@H]2C=C(C)C.
What is the InChIKey of (3R,5R,6S,8S)-12-methoxy-6,10-dimethyl-8-(2-methylprop-1-enyl)-3-phenyl-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,9(13),10-tetraene 3-oxide?
The InChIKey is MPGUCNYJYKBOFV-HQKHZTASSA-N. The full InChI is InChI=1S/C24H29NO2S/c1-15(2)11-18-12-16(3)20-14-28(26,19-9-7-6-8-10-19)25-24-21(27-5)13-17(4)22(18)23(20)24/h6-11,13,16,18,20H,12,14H2,1-5H3/t16-,18+,20+,28+/m0/s1.
What are the key properties of (3R,5R,6S,8S)-12-methoxy-6,10-dimethyl-8-(2-methylprop-1-enyl)-3-phenyl-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,9(13),10-tetraene 3-oxide?
(3R,5R,6S,8S)-12-methoxy-6,10-dimethyl-8-(2-methylprop-1-enyl)-3-phenyl-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,9(13),10-tetraene 3-oxide has a molecular weight of 395.57 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S,8S)-12-methoxy-6,10-dimethyl-8-(2-methylprop-1-enyl)-3-phenyl-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,9(13),10-tetraene 3-oxide is sourced from PubChem (CID 25034679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).