methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C10H18O5S — CID 20679572

IUPACmethyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)CC1CC(C(O)S)OC(C)(C)O1
InChIInChI=1S/C10H18O5S/c1-10(2)14-6(5-8(11)13-3)4-7(15-10)9(12)16/h6-7,9,12,16H,4-5H2,1-3H3
InChIKeyNEOGCFFQLKPWIH-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.71
Rot. Bonds3

About methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 20679572) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID20679572
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Namemethyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)CC1CC(C(O)S)OC(C)(C)O1
InChIInChI=1S/C10H18O5S/c1-10(2)14-6(5-8(11)13-3)4-7(15-10)9(12)16/h6-7,9,12,16H,4-5H2,1-3H3
InChIKeyNEOGCFFQLKPWIH-UHFFFAOYSA-N
XLogP0.71
TPSA64.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl 2,4-dideoxy-3,5-O-(1-methylethylidene)-D-erythro-hexonate
CID 9816650
(5R)-5-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-oxohexanoic acid
CID 132282243
(3R,5R)-5-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyhexanoic acid
CID 132282388
isopropyl 2-[(4R,6S)-6-hydroxymethyl-2,2-dimethyl-1,3-dioxan4-yl}acetate
CID 67000050
Tert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 15614600
Ethyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-YL]acetate
CID 56846281
Methyl (3s,5s)-5-hydroxy-3-(beta-d-glucopyranosyloxy)hexanoate
CID 14774600
methyl (3R,5R)-5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
CID 90825502
3-Hydroxy-5-(beta-d-glucopyranosyloxy)-hexanoic acid
CID 176548546
(5R)-5-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-oxohexanoate
CID 132282244
(3R,5R)-5-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyhexanoate
CID 132282389
methyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
CID 5319679

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 20679572) is methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is COC(=O)CC1CC(C(O)S)OC(C)(C)O1.
What is the InChIKey of methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is NEOGCFFQLKPWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-10(2)14-6(5-8(11)13-3)4-7(15-10)9(12)16/h6-7,9,12,16H,4-5H2,1-3H3.
What are the key properties of methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 250.32 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 20679572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).