(2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

C23H31NO5S — CID 68725340

IUPAC(2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCOc1cccc2c1O[C@@H](C1C=CC(OCCCN3CCCC3)=CC1)[C@H](C)S2(=O)=O
InChIInChI=1S/C23H31NO5S/c1-17-22(29-23-20(27-2)7-5-8-21(23)30(17,25)26)18-9-11-19(12-10-18)28-16-6-15-24-13-3-4-14-24/h5,7-9,11-12,17-18,22H,3-4,6,10,13-16H2,1-2H3/t17-,18?,22+/m0/s1
InChIKeyYWGRSZLBBQYKPR-UMJFLEMOSA-N
MW433.57 g/mol
LogP3.58
Rot. Bonds7

About (2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

(2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (PubChem CID 68725340) has the molecular formula C23H31NO5S and a molecular weight of 433.57 g/mol. Its IUPAC name is (2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.

Molecular Properties

Compound Name(2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
PubChem CID68725340
Molecular FormulaC23H31NO5S
Molecular Weight433.57 g/mol
Exact Mass433.19
IUPAC Name(2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESCOc1cccc2c1O[C@@H](C1C=CC(OCCCN3CCCC3)=CC1)[C@H](C)S2(=O)=O
InChIInChI=1S/C23H31NO5S/c1-17-22(29-23-20(27-2)7-5-8-21(23)30(17,25)26)18-9-11-19(12-10-18)28-16-6-15-24-13-3-4-14-24/h5,7-9,11-12,17-18,22H,3-4,6,10,13-16H2,1-2H3/t17-,18?,22+/m0/s1
InChIKeyYWGRSZLBBQYKPR-UMJFLEMOSA-N
XLogP3.58
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-[1,4]oxathiino[3,2-b]pyridine 4,4-dioxide
CID 68713185
(2S,3S)-2-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-8-methoxy-3-methyl-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
CID 59396723
(2S,3S)-8-methoxy-3-methyl-2-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
CID 59396731
1-[3-[4-(4,4-dihydroxy-8-methoxy-3-methyl-2,3-dihydro-1,4λ4-benzoxathiin-2-yl)phenoxy]propyl]piperidine
CID 67276615
(2S,3S)-5-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
CID 59396748
1-[3-(2,6-dimethoxyphenoxy)propyl]-4-methylpiperazine
CID 91276351
1-[3-(2-fluoro-6-methoxyphenoxy)propyl]pyrrolidine
CID 135155342
(2S,6S)-4-[3-(2,6-dimethoxyphenoxy)propyl]-2,6-dimethylmorpholine
CID 2181813
(2R,6R)-4-[3-(2,6-dimethoxyphenoxy)propyl]-2,6-dimethylmorpholine
CID 2181811
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767
5-methoxy-2-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-4-one
CID 147416054
1-[3-(3-bromo-2-methylphenoxy)propyl]piperidine
CID 163215227

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The IUPAC name of (2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (CID 68725340) is (2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.
What is the SMILES notation for (2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The canonical SMILES for (2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is COc1cccc2c1O[C@@H](C1C=CC(OCCCN3CCCC3)=CC1)[C@H](C)S2(=O)=O.
What is the InChIKey of (2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The InChIKey is YWGRSZLBBQYKPR-UMJFLEMOSA-N. The full InChI is InChI=1S/C23H31NO5S/c1-17-22(29-23-20(27-2)7-5-8-21(23)30(17,25)26)18-9-11-19(12-10-18)28-16-6-15-24-13-3-4-14-24/h5,7-9,11-12,17-18,22H,3-4,6,10,13-16H2,1-2H3/t17-,18?,22+/m0/s1.
What are the key properties of (2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
(2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide has a molecular weight of 433.57 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-8-methoxy-3-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is sourced from PubChem (CID 68725340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).