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

C11H18O7 — CID 70372323

IUPACethyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H18O7/c1-3-17-11(16)5(2)10-9(15)8(14)7(13)6(4-12)18-10/h6-10,12-15H,2-4H2,1H3/t6-,7+,8+,9-,10?/m1/s1
InChIKeyDOTFBVSSBQUUEV-CYNREMDZSA-N
MW262.26 g/mol
LogP-2.05
Rot. Bonds4

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

ethyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate (PubChem CID 70372323) has the molecular formula C11H18O7 and a molecular weight of 262.26 g/mol. Its IUPAC name is ethyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate
PubChem CID70372323
Molecular FormulaC11H18O7
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Nameethyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H18O7/c1-3-17-11(16)5(2)10-9(15)8(14)7(13)6(4-12)18-10/h6-10,12-15H,2-4H2,1H3/t6-,7+,8+,9-,10?/m1/s1
InChIKeyDOTFBVSSBQUUEV-CYNREMDZSA-N
XLogP-2.05
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-2.05
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,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate (CID 70372323) is ethyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate is C=C(C(=O)OCC)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of ethyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate?
The InChIKey is DOTFBVSSBQUUEV-CYNREMDZSA-N. The full InChI is InChI=1S/C11H18O7/c1-3-17-11(16)5(2)10-9(15)8(14)7(13)6(4-12)18-10/h6-10,12-15H,2-4H2,1H3/t6-,7+,8+,9-,10?/m1/s1.
What are the key properties of ethyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate?
ethyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate has a molecular weight of 262.26 g/mol, XLogP of -2.05, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoate is sourced from PubChem (CID 70372323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).