[(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-(2-prop-2-enoxyphenyl)acetate

C33H36O7S — CID 11157445

IUPAC[(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-(2-prop-2-enoxyphenyl)acetate
SMILESC=CCOc1ccccc1CC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1SCC
InChIInChI=1S/C33H36O7S/c1-3-19-35-26-18-12-11-17-25(26)20-28(34)39-31-30(36-21-23-13-7-5-8-14-23)29-27(38-33(31)41-4-2)22-37-32(40-29)24-15-9-6-10-16-24/h3,5-18,27,29-33H,1,4,19-22H2,2H3/t27-,29+,30+,31-,32+,33+/m1/s1
InChIKeyPEVOYLRTRVWXQO-QBCZUQCBSA-N
MW576.71 g/mol
LogP5.88
Rot. Bonds12

About [(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-(2-prop-2-enoxyphenyl)acetate

[(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-(2-prop-2-enoxyphenyl)acetate (PubChem CID 11157445) has the molecular formula C33H36O7S and a molecular weight of 576.71 g/mol. Its IUPAC name is [(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-(2-prop-2-enoxyphenyl)acetate.

Molecular Properties

Compound Name[(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-(2-prop-2-enoxyphenyl)acetate
PubChem CID11157445
Molecular FormulaC33H36O7S
Molecular Weight576.71 g/mol
Exact Mass576.22
IUPAC Name[(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-(2-prop-2-enoxyphenyl)acetate
SMILESC=CCOc1ccccc1CC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1SCC
InChIInChI=1S/C33H36O7S/c1-3-19-35-26-18-12-11-17-25(26)20-28(34)39-31-30(36-21-23-13-7-5-8-14-23)29-27(38-33(31)41-4-2)22-37-32(40-29)24-15-9-6-10-16-24/h3,5-18,27,29-33H,1,4,19-22H2,2H3/t27-,29+,30+,31-,32+,33+/m1/s1
InChIKeyPEVOYLRTRVWXQO-QBCZUQCBSA-N
XLogP5.88
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.71
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-(2-prop-2-enoxyphenyl)acetate with MolForge

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Related Compounds

(4aR,6R,7S,8R,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101141629
[(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
CID 101174022
6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 72975874
[(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate
CID 11028043
(7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 20832545
(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102491441
(2R,4aR,6S,7R,8S,8aR)-8-[[3-(bromomethyl)phenyl]methoxy]-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10745889
(4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 132532328
(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-7,8-bis(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 121396127
(2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 24814328
(4aR,6R,7R,8S,8aR)-2-phenyl-6,7-bis(phenylmethoxy)-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163337716
(4aR,7S,8R,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167040724

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-(2-prop-2-enoxyphenyl)acetate?
The IUPAC name of [(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-(2-prop-2-enoxyphenyl)acetate (CID 11157445) is [(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-(2-prop-2-enoxyphenyl)acetate.
What is the SMILES notation for [(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-(2-prop-2-enoxyphenyl)acetate?
The canonical SMILES for [(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-(2-prop-2-enoxyphenyl)acetate is C=CCOc1ccccc1CC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1SCC.
What is the InChIKey of [(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-(2-prop-2-enoxyphenyl)acetate?
The InChIKey is PEVOYLRTRVWXQO-QBCZUQCBSA-N. The full InChI is InChI=1S/C33H36O7S/c1-3-19-35-26-18-12-11-17-25(26)20-28(34)39-31-30(36-21-23-13-7-5-8-14-23)29-27(38-33(31)41-4-2)22-37-32(40-29)24-15-9-6-10-16-24/h3,5-18,27,29-33H,1,4,19-22H2,2H3/t27-,29+,30+,31-,32+,33+/m1/s1.
What are the key properties of [(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-(2-prop-2-enoxyphenyl)acetate?
[(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-(2-prop-2-enoxyphenyl)acetate has a molecular weight of 576.71 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-(2-prop-2-enoxyphenyl)acetate is sourced from PubChem (CID 11157445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).