methyl (3R,4R,5R)-4,5-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate

C12H16O7 — CID 15939962

IUPACmethyl (3R,4R,5R)-4,5-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate
SMILESC=C(O[C@@H]1C=C(C(=O)OC)C[C@@H](O)[C@H]1O)C(=O)OC
InChIInChI=1S/C12H16O7/c1-6(11(15)17-2)19-9-5-7(12(16)18-3)4-8(13)10(9)14/h5,8-10,13-14H,1,4H2,2-3H3/t8-,9-,10-/m1/s1
InChIKeyLXXNOOUDPRVEFK-OPRDCNLKSA-N
MW272.25 g/mol
LogP-0.72
Rot. Bonds4

About methyl (3R,4R,5R)-4,5-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate

methyl (3R,4R,5R)-4,5-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate (PubChem CID 15939962) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is methyl (3R,4R,5R)-4,5-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5R)-4,5-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate
PubChem CID15939962
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Namemethyl (3R,4R,5R)-4,5-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate
SMILESC=C(O[C@@H]1C=C(C(=O)OC)C[C@@H](O)[C@H]1O)C(=O)OC
InChIInChI=1S/C12H16O7/c1-6(11(15)17-2)19-9-5-7(12(16)18-3)4-8(13)10(9)14/h5,8-10,13-14H,1,4H2,2-3H3/t8-,9-,10-/m1/s1
InChIKeyLXXNOOUDPRVEFK-OPRDCNLKSA-N
XLogP-0.72
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5R)-4,5-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4R,5R)-4,5-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate (CID 15939962) is methyl (3R,4R,5R)-4,5-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4R,5R)-4,5-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4R,5R)-4,5-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate is C=C(O[C@@H]1C=C(C(=O)OC)C[C@@H](O)[C@H]1O)C(=O)OC.
What is the InChIKey of methyl (3R,4R,5R)-4,5-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate?
The InChIKey is LXXNOOUDPRVEFK-OPRDCNLKSA-N. The full InChI is InChI=1S/C12H16O7/c1-6(11(15)17-2)19-9-5-7(12(16)18-3)4-8(13)10(9)14/h5,8-10,13-14H,1,4H2,2-3H3/t8-,9-,10-/m1/s1.
What are the key properties of methyl (3R,4R,5R)-4,5-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate?
methyl (3R,4R,5R)-4,5-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate has a molecular weight of 272.25 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5R)-4,5-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate is sourced from PubChem (CID 15939962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).