methyl 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]acetate

C19H28O10 — CID 171482306

IUPACmethyl 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]acetate
SMILESC=CCCCO[C@@H]1O[C@H](CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H28O10/c1-6-7-8-9-25-19-18(28-13(4)22)17(27-12(3)21)16(26-11(2)20)14(29-19)10-15(23)24-5/h6,14,16-19H,1,7-10H2,2-5H3/t14-,16-,17+,18-,19-/m1/s1
InChIKeySVCXNRSYVOXLHP-IQZDNPOKSA-N
MW416.42 g/mol
LogP1.05
Rot. Bonds10

About methyl 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]acetate

methyl 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]acetate (PubChem CID 171482306) has the molecular formula C19H28O10 and a molecular weight of 416.42 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]acetate
PubChem CID171482306
Molecular FormulaC19H28O10
Molecular Weight416.42 g/mol
Exact Mass416.17
IUPAC Namemethyl 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]acetate
SMILESC=CCCCO[C@@H]1O[C@H](CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H28O10/c1-6-7-8-9-25-19-18(28-13(4)22)17(27-12(3)21)16(26-11(2)20)14(29-19)10-15(23)24-5/h6,14,16-19H,1,7-10H2,2-5H3/t14-,16-,17+,18-,19-/m1/s1
InChIKeySVCXNRSYVOXLHP-IQZDNPOKSA-N
XLogP1.05
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]acetate (CID 171482306) is methyl 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]acetate is C=CCCCO[C@@H]1O[C@H](CC(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]acetate?
The InChIKey is SVCXNRSYVOXLHP-IQZDNPOKSA-N. The full InChI is InChI=1S/C19H28O10/c1-6-7-8-9-25-19-18(28-13(4)22)17(27-12(3)21)16(26-11(2)20)14(29-19)10-15(23)24-5/h6,14,16-19H,1,7-10H2,2-5H3/t14-,16-,17+,18-,19-/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]acetate?
methyl 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]acetate has a molecular weight of 416.42 g/mol, XLogP of 1.05, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]acetate is sourced from PubChem (CID 171482306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).