(3R,7S)-3-methoxy-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.1]heptane

C13H16O3S — CID 163856153

IUPAC(3R,7S)-3-methoxy-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.1]heptane
SMILESCO[C@@H]1OC2CSC1[C@H]2OCc1ccccc1
InChIInChI=1S/C13H16O3S/c1-14-13-12-11(10(16-13)8-17-12)15-7-9-5-3-2-4-6-9/h2-6,10-13H,7-8H2,1H3/t10?,11-,12?,13+/m0/s1
InChIKeyOYLZOYINKBWPND-PYNQCMFNSA-N
MW252.33 g/mol
LogP2.06
Rot. Bonds4

About (3R,7S)-3-methoxy-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.1]heptane

(3R,7S)-3-methoxy-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.1]heptane (PubChem CID 163856153) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is (3R,7S)-3-methoxy-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(3R,7S)-3-methoxy-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.1]heptane
PubChem CID163856153
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name(3R,7S)-3-methoxy-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.1]heptane
SMILESCO[C@@H]1OC2CSC1[C@H]2OCc1ccccc1
InChIInChI=1S/C13H16O3S/c1-14-13-12-11(10(16-13)8-17-12)15-7-9-5-3-2-4-6-9/h2-6,10-13H,7-8H2,1H3/t10?,11-,12?,13+/m0/s1
InChIKeyOYLZOYINKBWPND-PYNQCMFNSA-N
XLogP2.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3S,4S,7R,8R)-3-methoxy-8-(oxan-2-yloxy)-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.2]octane
CID 11132301
(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
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 11330611
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
(2S,3R,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10808327
(2S,3R,4S,5R,6R)-2,4,5-trimethoxy-6-(methoxymethyl)-3-phenylmethoxyoxane
CID 70289541
(2R,3R,4S,5R,6S)-2-methoxy-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 1284354
(2S,3S,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 67155731
(2S,3S,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanylmethyl]-3,4,5-tris(phenylmethoxy)oxane
CID 50906249

Frequently Asked Questions

What is the IUPAC name of (3R,7S)-3-methoxy-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.1]heptane?
The IUPAC name of (3R,7S)-3-methoxy-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.1]heptane (CID 163856153) is (3R,7S)-3-methoxy-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for (3R,7S)-3-methoxy-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.1]heptane?
The canonical SMILES for (3R,7S)-3-methoxy-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.1]heptane is CO[C@@H]1OC2CSC1[C@H]2OCc1ccccc1.
What is the InChIKey of (3R,7S)-3-methoxy-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.1]heptane?
The InChIKey is OYLZOYINKBWPND-PYNQCMFNSA-N. The full InChI is InChI=1S/C13H16O3S/c1-14-13-12-11(10(16-13)8-17-12)15-7-9-5-3-2-4-6-9/h2-6,10-13H,7-8H2,1H3/t10?,11-,12?,13+/m0/s1.
What are the key properties of (3R,7S)-3-methoxy-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.1]heptane?
(3R,7S)-3-methoxy-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.1]heptane has a molecular weight of 252.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-3-methoxy-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 163856153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).