(1S,3S,4S,7R,8R)-3-methoxy-8-(oxan-2-yloxy)-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.2]octane

C19H26O5S — CID 11132301

IUPAC(1S,3S,4S,7R,8R)-3-methoxy-8-(oxan-2-yloxy)-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.2]octane
SMILESCO[C@H]1O[C@@H]2CS[C@H]1[C@H](OC1CCCCO1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C19H26O5S/c1-20-19-18-17(24-15-9-5-6-10-21-15)16(14(23-19)12-25-18)22-11-13-7-3-2-4-8-13/h2-4,7-8,14-19H,5-6,9-12H2,1H3/t14-,15?,16-,17-,18+,19+/m1/s1
InChIKeyCOYWXPCEQIXBPX-QNOWNCJRSA-N
MW366.48 g/mol
LogP2.97
Rot. Bonds6

About (1S,3S,4S,7R,8R)-3-methoxy-8-(oxan-2-yloxy)-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.2]octane

(1S,3S,4S,7R,8R)-3-methoxy-8-(oxan-2-yloxy)-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.2]octane (PubChem CID 11132301) has the molecular formula C19H26O5S and a molecular weight of 366.48 g/mol. Its IUPAC name is (1S,3S,4S,7R,8R)-3-methoxy-8-(oxan-2-yloxy)-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(1S,3S,4S,7R,8R)-3-methoxy-8-(oxan-2-yloxy)-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.2]octane
PubChem CID11132301
Molecular FormulaC19H26O5S
Molecular Weight366.48 g/mol
Exact Mass366.15
IUPAC Name(1S,3S,4S,7R,8R)-3-methoxy-8-(oxan-2-yloxy)-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.2]octane
SMILESCO[C@H]1O[C@@H]2CS[C@H]1[C@H](OC1CCCCO1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C19H26O5S/c1-20-19-18-17(24-15-9-5-6-10-21-15)16(14(23-19)12-25-18)22-11-13-7-3-2-4-8-13/h2-4,7-8,14-19H,5-6,9-12H2,1H3/t14-,15?,16-,17-,18+,19+/m1/s1
InChIKeyCOYWXPCEQIXBPX-QNOWNCJRSA-N
XLogP2.97
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,3S,4S,7R,8R)-3-methoxy-8-(oxan-2-yloxy)-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,7S)-3-methoxy-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.1]heptane
CID 163856153
(1R,2S,3S,4R,5R)-4-(oxan-2-yloxy)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 12813130
(3S,6S)-6-methoxy-3-methyl-3-[(2S)-oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 134831014
(2R,3R)-2-methoxy-3-phenylmethoxyoxane
CID 139918795
[(2R,3R,4S,5R,6R)-6-[(2S)-oxolan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 102364580
2-phenylmethoxyoxetane
CID 23030739
2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 162640826
(2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrole
CID 14262086
(2S,3R,4S,5S,6S)-2-methoxy-3,6-dimethyl-4,5-bis(phenylmethoxy)oxane
CID 101084326
(2R,3R,4R,5S,6S)-2,4,5-trimethoxy-6-methyl-3-phenylmethoxyoxane
CID 11500331
[4-(oxan-2-yloxymethyl)phenyl]-diphenylphosphane
CID 71336769

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,7R,8R)-3-methoxy-8-(oxan-2-yloxy)-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.2]octane?
The IUPAC name of (1S,3S,4S,7R,8R)-3-methoxy-8-(oxan-2-yloxy)-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.2]octane (CID 11132301) is (1S,3S,4S,7R,8R)-3-methoxy-8-(oxan-2-yloxy)-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.2]octane.
What is the SMILES notation for (1S,3S,4S,7R,8R)-3-methoxy-8-(oxan-2-yloxy)-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.2]octane?
The canonical SMILES for (1S,3S,4S,7R,8R)-3-methoxy-8-(oxan-2-yloxy)-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.2]octane is CO[C@H]1O[C@@H]2CS[C@H]1[C@H](OC1CCCCO1)[C@@H]2OCc1ccccc1.
What is the InChIKey of (1S,3S,4S,7R,8R)-3-methoxy-8-(oxan-2-yloxy)-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.2]octane?
The InChIKey is COYWXPCEQIXBPX-QNOWNCJRSA-N. The full InChI is InChI=1S/C19H26O5S/c1-20-19-18-17(24-15-9-5-6-10-21-15)16(14(23-19)12-25-18)22-11-13-7-3-2-4-8-13/h2-4,7-8,14-19H,5-6,9-12H2,1H3/t14-,15?,16-,17-,18+,19+/m1/s1.
What are the key properties of (1S,3S,4S,7R,8R)-3-methoxy-8-(oxan-2-yloxy)-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.2]octane?
(1S,3S,4S,7R,8R)-3-methoxy-8-(oxan-2-yloxy)-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.2]octane has a molecular weight of 366.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,7R,8R)-3-methoxy-8-(oxan-2-yloxy)-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.2]octane is sourced from PubChem (CID 11132301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).