(5R)-10-methoxy-8-methyl-5-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-3-phenyl-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 3-oxide

C24H29NO2S — CID 11292380

IUPAC(5R)-10-methoxy-8-methyl-5-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-3-phenyl-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 3-oxide
SMILESCOc1cc(C)cc2c1N=S(=O)(c1ccccc1)C[C@@H]2[C@H](C)/C=C/C=C(C)C
InChIInChI=1S/C24H29NO2S/c1-17(2)10-9-11-19(4)22-16-28(26,20-12-7-6-8-13-20)25-24-21(22)14-18(3)15-23(24)27-5/h6-15,19,22H,16H2,1-5H3/b11-9+/t19-,22-,28?/m1/s1
InChIKeyKJFGNDIHNOJFPK-YNZUFQDXSA-N
MW395.57 g/mol
LogP6.42
Rot. Bonds5

About (5R)-10-methoxy-8-methyl-5-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-3-phenyl-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 3-oxide

(5R)-10-methoxy-8-methyl-5-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-3-phenyl-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 3-oxide (PubChem CID 11292380) has the molecular formula C24H29NO2S and a molecular weight of 395.57 g/mol. Its IUPAC name is (5R)-10-methoxy-8-methyl-5-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-3-phenyl-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 3-oxide.

Molecular Properties

Compound Name(5R)-10-methoxy-8-methyl-5-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-3-phenyl-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 3-oxide
PubChem CID11292380
Molecular FormulaC24H29NO2S
Molecular Weight395.57 g/mol
Exact Mass395.19
IUPAC Name(5R)-10-methoxy-8-methyl-5-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-3-phenyl-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 3-oxide
SMILESCOc1cc(C)cc2c1N=S(=O)(c1ccccc1)C[C@@H]2[C@H](C)/C=C/C=C(C)C
InChIInChI=1S/C24H29NO2S/c1-17(2)10-9-11-19(4)22-16-28(26,20-12-7-6-8-13-20)25-24-21(22)14-18(3)15-23(24)27-5/h6-15,19,22H,16H2,1-5H3/b11-9+/t19-,22-,28?/m1/s1
InChIKeyKJFGNDIHNOJFPK-YNZUFQDXSA-N
XLogP6.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-10-methoxy-8-methyl-5-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-3-phenyl-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 3-oxide?
The IUPAC name of (5R)-10-methoxy-8-methyl-5-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-3-phenyl-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 3-oxide (CID 11292380) is (5R)-10-methoxy-8-methyl-5-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-3-phenyl-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 3-oxide.
What is the SMILES notation for (5R)-10-methoxy-8-methyl-5-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-3-phenyl-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 3-oxide?
The canonical SMILES for (5R)-10-methoxy-8-methyl-5-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-3-phenyl-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 3-oxide is COc1cc(C)cc2c1N=S(=O)(c1ccccc1)C[C@@H]2[C@H](C)/C=C/C=C(C)C.
What is the InChIKey of (5R)-10-methoxy-8-methyl-5-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-3-phenyl-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 3-oxide?
The InChIKey is KJFGNDIHNOJFPK-YNZUFQDXSA-N. The full InChI is InChI=1S/C24H29NO2S/c1-17(2)10-9-11-19(4)22-16-28(26,20-12-7-6-8-13-20)25-24-21(22)14-18(3)15-23(24)27-5/h6-15,19,22H,16H2,1-5H3/b11-9+/t19-,22-,28?/m1/s1.
What are the key properties of (5R)-10-methoxy-8-methyl-5-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-3-phenyl-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 3-oxide?
(5R)-10-methoxy-8-methyl-5-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-3-phenyl-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 3-oxide has a molecular weight of 395.57 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-10-methoxy-8-methyl-5-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-3-phenyl-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraene 3-oxide is sourced from PubChem (CID 11292380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).