ethyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate

C12H20O7 — CID 54179857

IUPACethyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate
SMILESC=C(CC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OCC
InChIInChI=1S/C12H20O7/c1-3-18-12(17)6(2)4-7-9(14)11(16)10(15)8(5-13)19-7/h7-11,13-16H,2-5H2,1H3/t7?,8-,9+,10-,11-/m1/s1
InChIKeyPBAVDAPMGBHWKJ-OXKBGPBOSA-N
MW276.29 g/mol
LogP-1.66
Rot. Bonds5

About ethyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate

ethyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate (PubChem CID 54179857) has the molecular formula C12H20O7 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate
PubChem CID54179857
Molecular FormulaC12H20O7
Molecular Weight276.29 g/mol
Exact Mass276.12
IUPAC Nameethyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate
SMILESC=C(CC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OCC
InChIInChI=1S/C12H20O7/c1-3-18-12(17)6(2)4-7-9(14)11(16)10(15)8(5-13)19-7/h7-11,13-16H,2-5H2,1H3/t7?,8-,9+,10-,11-/m1/s1
InChIKeyPBAVDAPMGBHWKJ-OXKBGPBOSA-N
XLogP-1.66
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate (CID 54179857) is ethyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate is C=C(CC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate?
The InChIKey is PBAVDAPMGBHWKJ-OXKBGPBOSA-N. The full InChI is InChI=1S/C12H20O7/c1-3-18-12(17)6(2)4-7-9(14)11(16)10(15)8(5-13)19-7/h7-11,13-16H,2-5H2,1H3/t7?,8-,9+,10-,11-/m1/s1.
What are the key properties of ethyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate?
ethyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate has a molecular weight of 276.29 g/mol, XLogP of -1.66, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]prop-2-enoate is sourced from PubChem (CID 54179857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).