[(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate

C14H22O7S — CID 23266556

IUPAC[(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
SMILESCCSC1(C)O[C@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2O1
InChIInChI=1S/C14H22O7S/c1-6-22-14(5)20-12-11(19-9(4)16)10(18-8(3)15)7(2)17-13(12)21-14/h7,10-13H,6H2,1-5H3/t7-,10-,11+,12+,13+,14?/m0/s1
InChIKeyFZYJWLWTSCVRBN-FJBBDJDLSA-N
MW334.39 g/mol
LogP1.44
Rot. Bonds4

About [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate

[(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate (PubChem CID 23266556) has the molecular formula C14H22O7S and a molecular weight of 334.39 g/mol. Its IUPAC name is [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
PubChem CID23266556
Molecular FormulaC14H22O7S
Molecular Weight334.39 g/mol
Exact Mass334.11
IUPAC Name[(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
SMILESCCSC1(C)O[C@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2O1
InChIInChI=1S/C14H22O7S/c1-6-22-14(5)20-12-11(19-9(4)16)10(18-8(3)15)7(2)17-13(12)21-14/h7,10-13H,6H2,1-5H3/t7-,10-,11+,12+,13+,14?/m0/s1
InChIKeyFZYJWLWTSCVRBN-FJBBDJDLSA-N
XLogP1.44
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate with MolForge

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Related Compounds

(6-methoxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl) acetate
CID 359629
[(2R,3S)-2,3-diacetyloxy-3-[(4S,5S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] acetate
CID 394925
[2,3-Diacetoxy-3-[5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] acetate
CID 496776
1-O-(3-propylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-galactopyranose
CID 23583628
1-O-(3-butylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-galactopyranose
CID 23583629
1-O-(3-ethylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-galactopyranose
CID 23584226
(7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate
CID 74039305
1-O-(3-butylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-glucopyranose
CID 129881755
1-O-(3-propylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-glucopyranose
CID 129881960
1-O-(3-ethylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-glucopyranose
CID 129882009
[(3S,6S)-4,5-diacetyloxy-6-methoxy-2-(sulfanylmethyl)oxan-3-yl] acetate
CID 134833908
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-methoxyoxan-3-yl] acetate
CID 134878408

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
The IUPAC name of [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate (CID 23266556) is [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate.
What is the SMILES notation for [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
The canonical SMILES for [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate is CCSC1(C)O[C@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2O1.
What is the InChIKey of [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
The InChIKey is FZYJWLWTSCVRBN-FJBBDJDLSA-N. The full InChI is InChI=1S/C14H22O7S/c1-6-22-14(5)20-12-11(19-9(4)16)10(18-8(3)15)7(2)17-13(12)21-14/h7,10-13H,6H2,1-5H3/t7-,10-,11+,12+,13+,14?/m0/s1.
What are the key properties of [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
[(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate has a molecular weight of 334.39 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate is sourced from PubChem (CID 23266556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).