methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxane-2-carboxylate

C14H18O9 — CID 164591644

IUPACmethyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxane-2-carboxylate
SMILESC=C1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H18O9/c1-6-10(21-7(2)15)11(22-8(3)16)12(23-9(4)17)13(20-6)14(18)19-5/h10-13H,1H2,2-5H3/t10-,11+,12-,13-/m0/s1
InChIKeyNNZWSMPJWNGAKJ-RNJOBUHISA-N
MW330.29 g/mol
LogP-0.13
Rot. Bonds4

About methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxane-2-carboxylate

methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxane-2-carboxylate (PubChem CID 164591644) has the molecular formula C14H18O9 and a molecular weight of 330.29 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxane-2-carboxylate
PubChem CID164591644
Molecular FormulaC14H18O9
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Namemethyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxane-2-carboxylate
SMILESC=C1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H18O9/c1-6-10(21-7(2)15)11(22-8(3)16)12(23-9(4)17)13(20-6)14(18)19-5/h10-13H,1H2,2-5H3/t10-,11+,12-,13-/m0/s1
InChIKeyNNZWSMPJWNGAKJ-RNJOBUHISA-N
XLogP-0.13
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 5-0.13
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

(4R,4aS,7R,7aR)-7-methoxy-2,2-dimethyl-4-vinyltetrahydro-6H-furo[3,2-d][1,3]dioxin-6-one
CID 49871274
methyl (2S,3S,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate
CID 11088372
3,4,5-Trimethoxy-6-methylideneoxan-2-one
CID 18721084
(4R,4aS,7R,7aR)-7-ethoxy-2,2-dimethyl-4-vinyltetrahydro-6H-furo[3,2-d][1,3]dioxin-6-one
CID 57617734
(4R,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 57617749
(4R,7R,7aR)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 57649520
(3R,3aR,6R,6aR)-3,6-dimethoxy-2-methylidene-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5-one
CID 59968724
(3R,4S,5R,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-one
CID 66885054
4-Ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 75311333
4-Ethenyl-7-ethoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 76626751
(4R,4aS,7R)-4-ethenyl-7-methoxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 89320808
(3R,4S,6R)-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-2-one
CID 117866907

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxane-2-carboxylate (CID 164591644) is methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxane-2-carboxylate is C=C1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxane-2-carboxylate?
The InChIKey is NNZWSMPJWNGAKJ-RNJOBUHISA-N. The full InChI is InChI=1S/C14H18O9/c1-6-10(21-7(2)15)11(22-8(3)16)12(23-9(4)17)13(20-6)14(18)19-5/h10-13H,1H2,2-5H3/t10-,11+,12-,13-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxane-2-carboxylate?
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxane-2-carboxylate has a molecular weight of 330.29 g/mol, XLogP of -0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxane-2-carboxylate is sourced from PubChem (CID 164591644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).