methyl 2-[(5R)-3,5-diethyl-5-[(4S)-2-ethyl-4-hydroxyhex-2-enyl]furan-2-ylidene]acetate

C19H30O4 — CID 162939182

IUPACmethyl 2-[(5R)-3,5-diethyl-5-[(4S)-2-ethyl-4-hydroxyhex-2-enyl]furan-2-ylidene]acetate
SMILESCCC(=C[C@@H](O)CC)C[C@]1(CC)C=C(CC)C(=CC(=O)OC)O1
InChIInChI=1S/C19H30O4/c1-6-14(10-16(20)8-3)12-19(9-4)13-15(7-2)17(23-19)11-18(21)22-5/h10-11,13,16,20H,6-9,12H2,1-5H3/t16-,19+/m0/s1
InChIKeyVDVBTUUMXSHAJL-QFBILLFUSA-N
MW322.45 g/mol
LogP4.06
Rot. Bonds8

About methyl 2-[(5R)-3,5-diethyl-5-[(4S)-2-ethyl-4-hydroxyhex-2-enyl]furan-2-ylidene]acetate

methyl 2-[(5R)-3,5-diethyl-5-[(4S)-2-ethyl-4-hydroxyhex-2-enyl]furan-2-ylidene]acetate (PubChem CID 162939182) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is methyl 2-[(5R)-3,5-diethyl-5-[(4S)-2-ethyl-4-hydroxyhex-2-enyl]furan-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[(5R)-3,5-diethyl-5-[(4S)-2-ethyl-4-hydroxyhex-2-enyl]furan-2-ylidene]acetate
PubChem CID162939182
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Namemethyl 2-[(5R)-3,5-diethyl-5-[(4S)-2-ethyl-4-hydroxyhex-2-enyl]furan-2-ylidene]acetate
SMILESCCC(=C[C@@H](O)CC)C[C@]1(CC)C=C(CC)C(=CC(=O)OC)O1
InChIInChI=1S/C19H30O4/c1-6-14(10-16(20)8-3)12-19(9-4)13-15(7-2)17(23-19)11-18(21)22-5/h10-11,13,16,20H,6-9,12H2,1-5H3/t16-,19+/m0/s1
InChIKeyVDVBTUUMXSHAJL-QFBILLFUSA-N
XLogP4.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 2-[(5R)-3,5-diethyl-5-[(4S)-2-ethyl-4-hydroxyhex-2-enyl]furan-2-ylidene]acetate?
The IUPAC name of methyl 2-[(5R)-3,5-diethyl-5-[(4S)-2-ethyl-4-hydroxyhex-2-enyl]furan-2-ylidene]acetate (CID 162939182) is methyl 2-[(5R)-3,5-diethyl-5-[(4S)-2-ethyl-4-hydroxyhex-2-enyl]furan-2-ylidene]acetate.
What is the SMILES notation for methyl 2-[(5R)-3,5-diethyl-5-[(4S)-2-ethyl-4-hydroxyhex-2-enyl]furan-2-ylidene]acetate?
The canonical SMILES for methyl 2-[(5R)-3,5-diethyl-5-[(4S)-2-ethyl-4-hydroxyhex-2-enyl]furan-2-ylidene]acetate is CCC(=C[C@@H](O)CC)C[C@]1(CC)C=C(CC)C(=CC(=O)OC)O1.
What is the InChIKey of methyl 2-[(5R)-3,5-diethyl-5-[(4S)-2-ethyl-4-hydroxyhex-2-enyl]furan-2-ylidene]acetate?
The InChIKey is VDVBTUUMXSHAJL-QFBILLFUSA-N. The full InChI is InChI=1S/C19H30O4/c1-6-14(10-16(20)8-3)12-19(9-4)13-15(7-2)17(23-19)11-18(21)22-5/h10-11,13,16,20H,6-9,12H2,1-5H3/t16-,19+/m0/s1.
What are the key properties of methyl 2-[(5R)-3,5-diethyl-5-[(4S)-2-ethyl-4-hydroxyhex-2-enyl]furan-2-ylidene]acetate?
methyl 2-[(5R)-3,5-diethyl-5-[(4S)-2-ethyl-4-hydroxyhex-2-enyl]furan-2-ylidene]acetate has a molecular weight of 322.45 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5R)-3,5-diethyl-5-[(4S)-2-ethyl-4-hydroxyhex-2-enyl]furan-2-ylidene]acetate is sourced from PubChem (CID 162939182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).