[4,5-diacetyloxy-6-[(2-methyl-1,3-dithian-2-yl)methyl]oxan-3-yl] acetate

C17H26O7S2 — CID 583601

IUPAC[4,5-diacetyloxy-6-[(2-methyl-1,3-dithian-2-yl)methyl]oxan-3-yl] acetate
SMILESCC(=O)OC1COC(CC2(C)SCCCS2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H26O7S2/c1-10(18)22-14-9-21-13(8-17(4)25-6-5-7-26-17)15(23-11(2)19)16(14)24-12(3)20/h13-16H,5-9H2,1-4H3
InChIKeyAUTUXRMOJZEORU-UHFFFAOYSA-N
MW406.52 g/mol
LogP2.16
Rot. Bonds5

About [4,5-diacetyloxy-6-[(2-methyl-1,3-dithian-2-yl)methyl]oxan-3-yl] acetate

[4,5-diacetyloxy-6-[(2-methyl-1,3-dithian-2-yl)methyl]oxan-3-yl] acetate (PubChem CID 583601) has the molecular formula C17H26O7S2 and a molecular weight of 406.52 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-[(2-methyl-1,3-dithian-2-yl)methyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-[(2-methyl-1,3-dithian-2-yl)methyl]oxan-3-yl] acetate
PubChem CID583601
Molecular FormulaC17H26O7S2
Molecular Weight406.52 g/mol
Exact Mass406.11
IUPAC Name[4,5-diacetyloxy-6-[(2-methyl-1,3-dithian-2-yl)methyl]oxan-3-yl] acetate
SMILESCC(=O)OC1COC(CC2(C)SCCCS2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H26O7S2/c1-10(18)22-14-9-21-13(8-17(4)25-6-5-7-26-17)15(23-11(2)19)16(14)24-12(3)20/h13-16H,5-9H2,1-4H3
InChIKeyAUTUXRMOJZEORU-UHFFFAOYSA-N
XLogP2.16
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(4aR,6S,7S,8R,8aS)-7,8-diacetyloxy-6-methylhexahydro-4aH-[1,4]dithiino [2,3b]pyran
CID 10979699
[(2S,3S,4R,5R,6S)-4,5-Diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate
CID 11382053
[(2S,3S,5S,6R)-5-acetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate
CID 11448780
Ethyl 2,3,4-tri-O-acetyl-1-thio-beta-L-rhamnopyranoside
CID 14462553
[(2R,3S,4R)-3,4-diacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 90944934
[(4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate
CID 134855169
[(3R,4R,6S)-6-ethylsulfanyl-4-methoxy-2-methyloxan-3-yl] acetate
CID 134855233
[(2R,3R,4R)-2,3,4-triacetyloxy-4-(1,3-dithian-2-yl)butyl] acetate
CID 134878391
[(3S,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate
CID 134972428
[(3R,6S)-4,5-diacetyloxy-6-ethylsulfanyl-2-methyloxan-3-yl] acetate
CID 138981488
beta-D-Glucopyranoside, 2-(ethylsulfonyl)ethyl 1-thio-, tetraacetate
CID 5491756
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-decylsulfanyl-5-fluorooxan-2-yl]methyl acetate
CID 21635342

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-[(2-methyl-1,3-dithian-2-yl)methyl]oxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-6-[(2-methyl-1,3-dithian-2-yl)methyl]oxan-3-yl] acetate (CID 583601) is [4,5-diacetyloxy-6-[(2-methyl-1,3-dithian-2-yl)methyl]oxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-[(2-methyl-1,3-dithian-2-yl)methyl]oxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-6-[(2-methyl-1,3-dithian-2-yl)methyl]oxan-3-yl] acetate is CC(=O)OC1COC(CC2(C)SCCCS2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-6-[(2-methyl-1,3-dithian-2-yl)methyl]oxan-3-yl] acetate?
The InChIKey is AUTUXRMOJZEORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O7S2/c1-10(18)22-14-9-21-13(8-17(4)25-6-5-7-26-17)15(23-11(2)19)16(14)24-12(3)20/h13-16H,5-9H2,1-4H3.
What are the key properties of [4,5-diacetyloxy-6-[(2-methyl-1,3-dithian-2-yl)methyl]oxan-3-yl] acetate?
[4,5-diacetyloxy-6-[(2-methyl-1,3-dithian-2-yl)methyl]oxan-3-yl] acetate has a molecular weight of 406.52 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-[(2-methyl-1,3-dithian-2-yl)methyl]oxan-3-yl] acetate is sourced from PubChem (CID 583601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).