[(4aR,7R,8S,8aS)-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate

C34H36O8S — CID 91393491

IUPAC[(4aR,7R,8S,8aS)-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
SMILESCSC1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C34H36O8S/c1-34(2,3)32(35)41-29-28(27-26(39-31(29)43-4)19-37-30(40-27)20-12-6-5-7-13-20)42-33(36)38-18-25-23-16-10-8-14-21(23)22-15-9-11-17-24(22)25/h5-17,25-31H,18-19H2,1-4H3/t26-,27+,28+,29-,30?,31?/m1/s1
InChIKeyRWVJCLCXFBPOFL-RFZAFZDPSA-N
MW604.72 g/mol
LogP6.48
Rot. Bonds6

About [(4aR,7R,8S,8aS)-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate

[(4aR,7R,8S,8aS)-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate (PubChem CID 91393491) has the molecular formula C34H36O8S and a molecular weight of 604.72 g/mol. Its IUPAC name is [(4aR,7R,8S,8aS)-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4aR,7R,8S,8aS)-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
PubChem CID91393491
Molecular FormulaC34H36O8S
Molecular Weight604.72 g/mol
Exact Mass604.21
IUPAC Name[(4aR,7R,8S,8aS)-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
SMILESCSC1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C34H36O8S/c1-34(2,3)32(35)41-29-28(27-26(39-31(29)43-4)19-37-30(40-27)20-12-6-5-7-13-20)42-33(36)38-18-25-23-16-10-8-14-21(23)22-15-9-11-17-24(22)25/h5-17,25-31H,18-19H2,1-4H3/t26-,27+,28+,29-,30?,31?/m1/s1
InChIKeyRWVJCLCXFBPOFL-RFZAFZDPSA-N
XLogP6.48
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.72
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(4aR,7R,8S,8aS)-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl [(8R)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] carbonate
CID 59142010
[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 9H-fluoren-9-ylmethyl carbonate
CID 11456129
[(2R,4aR,6R,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 9H-fluoren-9-ylmethyl carbonate
CID 11061525
[(4aR,6S,7R,8R,8aS)-7-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate
CID 102438610
[(4aR,6S,7R,8S,8aS)-6-methylsulfanyl-8-(4-oxopentanoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 15281742
[(6S,8S,8aS)-8-[tert-butyl(diphenyl)silyl]oxy-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 58679015
[(2R,4aS,6R,7S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 102377692
[(2S,4aR,6S,7R,8S,8aS)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 10984609
(7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 20832545
[(2R,3R,4S,5R,6S)-6-[[(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]oxy]-3,4-diacetyloxy-5-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-2-yl]methyl acetate
CID 102031518
[(6S,7S,8aR)-6-[(3R,4S,6R)-5-butoxy-2-(butoxymethyl)-6-[(2S,3S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)oxan-3-yl]oxy-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 90277726
[(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 71653974

Frequently Asked Questions

What is the IUPAC name of [(4aR,7R,8S,8aS)-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(4aR,7R,8S,8aS)-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate (CID 91393491) is [(4aR,7R,8S,8aS)-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4aR,7R,8S,8aS)-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(4aR,7R,8S,8aS)-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate is CSC1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OC(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(4aR,7R,8S,8aS)-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
The InChIKey is RWVJCLCXFBPOFL-RFZAFZDPSA-N. The full InChI is InChI=1S/C34H36O8S/c1-34(2,3)32(35)41-29-28(27-26(39-31(29)43-4)19-37-30(40-27)20-12-6-5-7-13-20)42-33(36)38-18-25-23-16-10-8-14-21(23)22-15-9-11-17-24(22)25/h5-17,25-31H,18-19H2,1-4H3/t26-,27+,28+,29-,30?,31?/m1/s1.
What are the key properties of [(4aR,7R,8S,8aS)-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
[(4aR,7R,8S,8aS)-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate has a molecular weight of 604.72 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7R,8S,8aS)-8-(9H-fluoren-9-ylmethoxycarbonyloxy)-6-methylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 91393491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).