methyl (3S)-3-[3-(furan-2-yl)prop-2-enoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohexene-1-carboxylate

C17H18O6 — CID 163178305

IUPACmethyl (3S)-3-[3-(furan-2-yl)prop-2-enoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O)[C@H](C(=O)C=Cc2ccco2)C(=O)CC1(C)C
InChIInChI=1S/C17H18O6/c1-17(2)9-12(19)13(15(20)14(17)16(21)22-3)11(18)7-6-10-5-4-8-23-10/h4-8,13,20H,9H2,1-3H3/t13-/m1/s1
InChIKeyYDHVZWPMUXEZCS-CYBMUJFWSA-N
MW318.33 g/mol
LogP2.46
Rot. Bonds4

About methyl (3S)-3-[3-(furan-2-yl)prop-2-enoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohexene-1-carboxylate

methyl (3S)-3-[3-(furan-2-yl)prop-2-enoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohexene-1-carboxylate (PubChem CID 163178305) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl (3S)-3-[3-(furan-2-yl)prop-2-enoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-(furan-2-yl)prop-2-enoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohexene-1-carboxylate
PubChem CID163178305
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Namemethyl (3S)-3-[3-(furan-2-yl)prop-2-enoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O)[C@H](C(=O)C=Cc2ccco2)C(=O)CC1(C)C
InChIInChI=1S/C17H18O6/c1-17(2)9-12(19)13(15(20)14(17)16(21)22-3)11(18)7-6-10-5-4-8-23-10/h4-8,13,20H,9H2,1-3H3/t13-/m1/s1
InChIKeyYDHVZWPMUXEZCS-CYBMUJFWSA-N
XLogP2.46
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 (3S)-3-[3-(furan-2-yl)prop-2-enoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl (3S)-3-[3-(furan-2-yl)prop-2-enoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohexene-1-carboxylate (CID 163178305) is methyl (3S)-3-[3-(furan-2-yl)prop-2-enoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[3-(furan-2-yl)prop-2-enoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[3-(furan-2-yl)prop-2-enoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohexene-1-carboxylate is COC(=O)C1=C(O)[C@H](C(=O)C=Cc2ccco2)C(=O)CC1(C)C.
What is the InChIKey of methyl (3S)-3-[3-(furan-2-yl)prop-2-enoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohexene-1-carboxylate?
The InChIKey is YDHVZWPMUXEZCS-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18O6/c1-17(2)9-12(19)13(15(20)14(17)16(21)22-3)11(18)7-6-10-5-4-8-23-10/h4-8,13,20H,9H2,1-3H3/t13-/m1/s1.
What are the key properties of methyl (3S)-3-[3-(furan-2-yl)prop-2-enoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohexene-1-carboxylate?
methyl (3S)-3-[3-(furan-2-yl)prop-2-enoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohexene-1-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-(furan-2-yl)prop-2-enoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 163178305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).