ethyl (4R,6R)-2,4-dihydroxy-3-methylidene-6-thiophen-2-ylcyclohexene-1-carboxylate

C14H16O4S — CID 135054127

IUPACethyl (4R,6R)-2,4-dihydroxy-3-methylidene-6-thiophen-2-ylcyclohexene-1-carboxylate
SMILESC=C1C(O)=C(C(=O)OCC)[C@H](c2cccs2)C[C@H]1O
InChIInChI=1S/C14H16O4S/c1-3-18-14(17)12-9(11-5-4-6-19-11)7-10(15)8(2)13(12)16/h4-6,9-10,15-16H,2-3,7H2,1H3/t9-,10+/m0/s1
InChIKeyFPHRODAYQFOMFN-VHSXEESVSA-N
MW280.35 g/mol
LogP2.53
Rot. Bonds3

About ethyl (4R,6R)-2,4-dihydroxy-3-methylidene-6-thiophen-2-ylcyclohexene-1-carboxylate

ethyl (4R,6R)-2,4-dihydroxy-3-methylidene-6-thiophen-2-ylcyclohexene-1-carboxylate (PubChem CID 135054127) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl (4R,6R)-2,4-dihydroxy-3-methylidene-6-thiophen-2-ylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4R,6R)-2,4-dihydroxy-3-methylidene-6-thiophen-2-ylcyclohexene-1-carboxylate
PubChem CID135054127
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Nameethyl (4R,6R)-2,4-dihydroxy-3-methylidene-6-thiophen-2-ylcyclohexene-1-carboxylate
SMILESC=C1C(O)=C(C(=O)OCC)[C@H](c2cccs2)C[C@H]1O
InChIInChI=1S/C14H16O4S/c1-3-18-14(17)12-9(11-5-4-6-19-11)7-10(15)8(2)13(12)16/h4-6,9-10,15-16H,2-3,7H2,1H3/t9-,10+/m0/s1
InChIKeyFPHRODAYQFOMFN-VHSXEESVSA-N
XLogP2.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,6R)-2,4-dihydroxy-3-methylidene-6-thiophen-2-ylcyclohexene-1-carboxylate?
The IUPAC name of ethyl (4R,6R)-2,4-dihydroxy-3-methylidene-6-thiophen-2-ylcyclohexene-1-carboxylate (CID 135054127) is ethyl (4R,6R)-2,4-dihydroxy-3-methylidene-6-thiophen-2-ylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (4R,6R)-2,4-dihydroxy-3-methylidene-6-thiophen-2-ylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl (4R,6R)-2,4-dihydroxy-3-methylidene-6-thiophen-2-ylcyclohexene-1-carboxylate is C=C1C(O)=C(C(=O)OCC)[C@H](c2cccs2)C[C@H]1O.
What is the InChIKey of ethyl (4R,6R)-2,4-dihydroxy-3-methylidene-6-thiophen-2-ylcyclohexene-1-carboxylate?
The InChIKey is FPHRODAYQFOMFN-VHSXEESVSA-N. The full InChI is InChI=1S/C14H16O4S/c1-3-18-14(17)12-9(11-5-4-6-19-11)7-10(15)8(2)13(12)16/h4-6,9-10,15-16H,2-3,7H2,1H3/t9-,10+/m0/s1.
What are the key properties of ethyl (4R,6R)-2,4-dihydroxy-3-methylidene-6-thiophen-2-ylcyclohexene-1-carboxylate?
ethyl (4R,6R)-2,4-dihydroxy-3-methylidene-6-thiophen-2-ylcyclohexene-1-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,6R)-2,4-dihydroxy-3-methylidene-6-thiophen-2-ylcyclohexene-1-carboxylate is sourced from PubChem (CID 135054127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).