methyl (2S,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate;methyl (2R,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate

C46H52O12S2 — CID 161056449

IUPACmethyl (2S,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate;methyl (2R,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate
SMILESCCS[C@@H]1OC(C(=O)OC)[C@@H]2O[C@@H](c3ccccc3)O[C@@H]2C1OCc1ccccc1.CCS[C@@H]1OC(C(=O)OC)[C@@H]2O[C@H](c3ccccc3)O[C@@H]2C1OCc1ccccc1
InChIInChI=1S/2C23H26O6S/c2*1-3-30-23-20(26-14-15-10-6-4-7-11-15)18-17(19(29-23)21(24)25-2)27-22(28-18)16-12-8-5-9-13-16/h2*4-13,17-20,22-23H,3,14H2,1-2H3/t17-,18+,19?,20?,22+,23+;17-,18+,19?,20?,22-,23+/m11/s1
InChIKeyUCUYSKPAEUFUOZ-XOTDIOOASA-N
MW861.04 g/mol
LogP7.41
Rot. Bonds14

About methyl (2S,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate;methyl (2R,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate

methyl (2S,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate;methyl (2R,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate (PubChem CID 161056449) has the molecular formula C46H52O12S2 and a molecular weight of 861.04 g/mol. Its IUPAC name is methyl (2S,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate;methyl (2R,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate;methyl (2R,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate
PubChem CID161056449
Molecular FormulaC46H52O12S2
Molecular Weight861.04 g/mol
Exact Mass860.29
IUPAC Namemethyl (2S,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate;methyl (2R,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate
SMILESCCS[C@@H]1OC(C(=O)OC)[C@@H]2O[C@@H](c3ccccc3)O[C@@H]2C1OCc1ccccc1.CCS[C@@H]1OC(C(=O)OC)[C@@H]2O[C@H](c3ccccc3)O[C@@H]2C1OCc1ccccc1
InChIInChI=1S/2C23H26O6S/c2*1-3-30-23-20(26-14-15-10-6-4-7-11-15)18-17(19(29-23)21(24)25-2)27-22(28-18)16-12-8-5-9-13-16/h2*4-13,17-20,22-23H,3,14H2,1-2H3/t17-,18+,19?,20?,22+,23+;17-,18+,19?,20?,22-,23+/m11/s1
InChIKeyUCUYSKPAEUFUOZ-XOTDIOOASA-N
XLogP7.41
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.04
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze methyl (2S,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate;methyl (2R,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate with MolForge

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Related Compounds

benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
CID 45482099
benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
CID 45482100
(3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2H-thiopyran-2-one
CID 14803020
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 9984246
[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 10855185
[3,4,5-tribenzoyloxy-6-[[4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-2-yl]methyl benzoate
CID 72978058
Bn(-2)[Bn(-3)][Bn(-4)][Bn(-6)]Gal(a1-3)Gal2Ac4Ac6Ac(b)-SMe
CID 101994162
(2S,3aS,4R,7R,7aS)-2-phenyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 102493007
(2R,3aS,4R,7R,7aS)-2-phenyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 102493012
S-ethyl (2R,3S,4S,5R,6S)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate
CID 134918116
Bn(-2)[Bn(-3)][Bn(-4)][Bn(-6)]Hex(?1-3)Hex2Ac4Ac6Ac-SMe
CID 134997659
methyl 6-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 134999173

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate;methyl (2R,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate?
The IUPAC name of methyl (2S,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate;methyl (2R,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate (CID 161056449) is methyl (2S,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate;methyl (2R,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate.
What is the SMILES notation for methyl (2S,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate;methyl (2R,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate?
The canonical SMILES for methyl (2S,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate;methyl (2R,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate is CCS[C@@H]1OC(C(=O)OC)[C@@H]2O[C@@H](c3ccccc3)O[C@@H]2C1OCc1ccccc1.CCS[C@@H]1OC(C(=O)OC)[C@@H]2O[C@H](c3ccccc3)O[C@@H]2C1OCc1ccccc1.
What is the InChIKey of methyl (2S,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate;methyl (2R,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate?
The InChIKey is UCUYSKPAEUFUOZ-XOTDIOOASA-N. The full InChI is InChI=1S/2C23H26O6S/c2*1-3-30-23-20(26-14-15-10-6-4-7-11-15)18-17(19(29-23)21(24)25-2)27-22(28-18)16-12-8-5-9-13-16/h2*4-13,17-20,22-23H,3,14H2,1-2H3/t17-,18+,19?,20?,22+,23+;17-,18+,19?,20?,22-,23+/m11/s1.
What are the key properties of methyl (2S,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate;methyl (2R,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate?
methyl (2S,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate;methyl (2R,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate has a molecular weight of 861.04 g/mol, XLogP of 7.41, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate;methyl (2R,3aR,6S,7aS)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylate is sourced from PubChem (CID 161056449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).