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

C19H24O7S — CID 11257975

IUPAC[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCCS[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H24O7S/c1-4-27-19-17(24-12(3)21)16(23-11(2)20)15-14(25-19)10-22-18(26-15)13-8-6-5-7-9-13/h5-9,14-19H,4,10H2,1-3H3/t14-,15+,16+,17-,18+,19+/m1/s1
InChIKeyBGOREHVDTRERIG-ATNRFADISA-N
MW396.46 g/mol
LogP2.44
Rot. Bonds5

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

[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 11257975) has the molecular formula C19H24O7S and a molecular weight of 396.46 g/mol. Its IUPAC name is [(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

Compound Name[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
PubChem CID11257975
Molecular FormulaC19H24O7S
Molecular Weight396.46 g/mol
Exact Mass396.12
IUPAC Name[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCCS[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H24O7S/c1-4-27-19-17(24-12(3)21)16(23-11(2)20)15-14(25-19)10-22-18(26-15)13-8-6-5-7-9-13/h5-9,14-19H,4,10H2,1-3H3/t14-,15+,16+,17-,18+,19+/m1/s1
InChIKeyBGOREHVDTRERIG-ATNRFADISA-N
XLogP2.44
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

ethyl 3-methyl-1-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 10077178
ethyl 8-hydroxy-3-methyl-1-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 44312785
(2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 44588352
Methyl 2,3-di-O-acetyl-4,6-O-benzylidenehexopyranoside
CID 234981
7,8-Bis-benzyloxy-6-hydroxymethyl-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312485
ethyl 6-(hydroxymethyl)-3-methyl-1-oxo-7,8-bis(phenylmethoxy)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 44312718
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5R,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 45101442
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 45101443
(2R,4aR,6S,7S,8R,8aR)-6-allyl-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 15954357
(4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 44588456
Benzyl 2,3,4,6-Tetra-O-acetyl-beta-D-Glucopyranoside
CID 2728829
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The IUPAC name of [(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 11257975) is [(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.
What is the SMILES notation for [(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The canonical SMILES for [(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CCS[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The InChIKey is BGOREHVDTRERIG-ATNRFADISA-N. The full InChI is InChI=1S/C19H24O7S/c1-4-27-19-17(24-12(3)21)16(23-11(2)20)15-14(25-19)10-22-18(26-15)13-8-6-5-7-9-13/h5-9,14-19H,4,10H2,1-3H3/t14-,15+,16+,17-,18+,19+/m1/s1.
What are the key properties of [(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 396.46 g/mol, XLogP of 2.44, 5 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)-7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 11257975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).