(4aR,6S,7S,7aR)-6-methoxy-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiine 2-oxide

C13H16O6S — CID 11616399

IUPAC(4aR,6S,7S,7aR)-6-methoxy-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiine 2-oxide
SMILESCO[C@H]1O[C@@H]2COS(=O)O[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C13H16O6S/c1-15-13-12(16-7-9-5-3-2-4-6-9)11-10(18-13)8-17-20(14)19-11/h2-6,10-13H,7-8H2,1H3/t10-,11-,12+,13+,20?/m1/s1
InChIKeyMQVIPRKIJYLVAG-ALFDZHFWSA-N
MW300.33 g/mol
LogP0.94
Rot. Bonds4

About (4aR,6S,7S,7aR)-6-methoxy-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiine 2-oxide

(4aR,6S,7S,7aR)-6-methoxy-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiine 2-oxide (PubChem CID 11616399) has the molecular formula C13H16O6S and a molecular weight of 300.33 g/mol. Its IUPAC name is (4aR,6S,7S,7aR)-6-methoxy-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiine 2-oxide.

Molecular Properties

Compound Name(4aR,6S,7S,7aR)-6-methoxy-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiine 2-oxide
PubChem CID11616399
Molecular FormulaC13H16O6S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Name(4aR,6S,7S,7aR)-6-methoxy-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiine 2-oxide
SMILESCO[C@H]1O[C@@H]2COS(=O)O[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C13H16O6S/c1-15-13-12(16-7-9-5-3-2-4-6-9)11-10(18-13)8-17-20(14)19-11/h2-6,10-13H,7-8H2,1H3/t10-,11-,12+,13+,20?/m1/s1
InChIKeyMQVIPRKIJYLVAG-ALFDZHFWSA-N
XLogP0.94
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,6S,7S,7aR)-6-methoxy-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiine 2-oxide with MolForge

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Related Compounds

(3S,3aR,5S,6S,6aS)-5-methoxy-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 25179057
(2R,4aR,6S,7R,8S,8aR)-2-deuterio-6-methoxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 50907134
(2R,4aR,6S,7S,8S,8aR)-6-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10509570
2-[(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]acetaldehyde
CID 102212223
(2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-furo[3,2-b]pyrrole
CID 14262086
(2S,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 71489871
(2R,3R,4R,5S,6S)-2,4,5-trimethoxy-6-methyl-3-phenylmethoxyoxane
CID 11500331
(3R,7S)-3-methoxy-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.1]heptane
CID 163856153
(6R,8S,8aS)-6-methoxy-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 59269860
(4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7-carbaldehyde
CID 102278450
(3aR,4S,6R,7S,7aR)-6-methoxy-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14653888
[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzyl carbonate
CID 102239271

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7S,7aR)-6-methoxy-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiine 2-oxide?
The IUPAC name of (4aR,6S,7S,7aR)-6-methoxy-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiine 2-oxide (CID 11616399) is (4aR,6S,7S,7aR)-6-methoxy-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiine 2-oxide.
What is the SMILES notation for (4aR,6S,7S,7aR)-6-methoxy-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiine 2-oxide?
The canonical SMILES for (4aR,6S,7S,7aR)-6-methoxy-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiine 2-oxide is CO[C@H]1O[C@@H]2COS(=O)O[C@H]2[C@@H]1OCc1ccccc1.
What is the InChIKey of (4aR,6S,7S,7aR)-6-methoxy-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiine 2-oxide?
The InChIKey is MQVIPRKIJYLVAG-ALFDZHFWSA-N. The full InChI is InChI=1S/C13H16O6S/c1-15-13-12(16-7-9-5-3-2-4-6-9)11-10(18-13)8-17-20(14)19-11/h2-6,10-13H,7-8H2,1H3/t10-,11-,12+,13+,20?/m1/s1.
What are the key properties of (4aR,6S,7S,7aR)-6-methoxy-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiine 2-oxide?
(4aR,6S,7S,7aR)-6-methoxy-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiine 2-oxide has a molecular weight of 300.33 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7S,7aR)-6-methoxy-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiine 2-oxide is sourced from PubChem (CID 11616399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).