ethyl (2E)-2-[3-[(5R)-6-methoxy-2,10-dioxo-1-oxaspiro[4.5]deca-6,8-dien-4-yl]propylidene]hex-5-enoate

C21H26O6 — CID 135012167

IUPACethyl (2E)-2-[3-[(5R)-6-methoxy-2,10-dioxo-1-oxaspiro[4.5]deca-6,8-dien-4-yl]propylidene]hex-5-enoate
SMILESC=CCC/C(=C\CCC1CC(=O)O[C@]12C(=O)C=CC=C2OC)C(=O)OCC
InChIInChI=1S/C21H26O6/c1-4-6-9-15(20(24)26-5-2)10-7-11-16-14-19(23)27-21(16)17(22)12-8-13-18(21)25-3/h4,8,10,12-13,16H,1,5-7,9,11,14H2,2-3H3/b15-10+/t16?,21-/m0/s1
InChIKeyJCHXNDCZDUXABW-XYLQWGAESA-N
MW374.43 g/mol
LogP3.19
Rot. Bonds9

About ethyl (2E)-2-[3-[(5R)-6-methoxy-2,10-dioxo-1-oxaspiro[4.5]deca-6,8-dien-4-yl]propylidene]hex-5-enoate

ethyl (2E)-2-[3-[(5R)-6-methoxy-2,10-dioxo-1-oxaspiro[4.5]deca-6,8-dien-4-yl]propylidene]hex-5-enoate (PubChem CID 135012167) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is ethyl (2E)-2-[3-[(5R)-6-methoxy-2,10-dioxo-1-oxaspiro[4.5]deca-6,8-dien-4-yl]propylidene]hex-5-enoate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-[(5R)-6-methoxy-2,10-dioxo-1-oxaspiro[4.5]deca-6,8-dien-4-yl]propylidene]hex-5-enoate
PubChem CID135012167
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Nameethyl (2E)-2-[3-[(5R)-6-methoxy-2,10-dioxo-1-oxaspiro[4.5]deca-6,8-dien-4-yl]propylidene]hex-5-enoate
SMILESC=CCC/C(=C\CCC1CC(=O)O[C@]12C(=O)C=CC=C2OC)C(=O)OCC
InChIInChI=1S/C21H26O6/c1-4-6-9-15(20(24)26-5-2)10-7-11-16-14-19(23)27-21(16)17(22)12-8-13-18(21)25-3/h4,8,10,12-13,16H,1,5-7,9,11,14H2,2-3H3/b15-10+/t16?,21-/m0/s1
InChIKeyJCHXNDCZDUXABW-XYLQWGAESA-N
XLogP3.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6aR,9R,9aR)-9-acetyl-3-((1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl)-6a-methyl-9,9a-dihydrofuro(2,3-h)isochromene-6,8-dione
CID 6451074
Isorotiorin
CID 6451070
(6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione
CID 6475613
Monasfluore A
CID 24770136
6a-Methyl-9-octanoyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
CID 162955563
9-Hexanoyl-6a-methyl-3-prop-1-enyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
CID 162992389
Monascuskaodione
CID 139588519
(6aS,9R,9aS)-9-[(E)-but-2-enoyl]-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
CID 162866146
(3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione
CID 162911979
(6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
CID 162955564
(6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
CID 162992390
(3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione
CID 163074897

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[3-[(5R)-6-methoxy-2,10-dioxo-1-oxaspiro[4.5]deca-6,8-dien-4-yl]propylidene]hex-5-enoate?
The IUPAC name of ethyl (2E)-2-[3-[(5R)-6-methoxy-2,10-dioxo-1-oxaspiro[4.5]deca-6,8-dien-4-yl]propylidene]hex-5-enoate (CID 135012167) is ethyl (2E)-2-[3-[(5R)-6-methoxy-2,10-dioxo-1-oxaspiro[4.5]deca-6,8-dien-4-yl]propylidene]hex-5-enoate.
What is the SMILES notation for ethyl (2E)-2-[3-[(5R)-6-methoxy-2,10-dioxo-1-oxaspiro[4.5]deca-6,8-dien-4-yl]propylidene]hex-5-enoate?
The canonical SMILES for ethyl (2E)-2-[3-[(5R)-6-methoxy-2,10-dioxo-1-oxaspiro[4.5]deca-6,8-dien-4-yl]propylidene]hex-5-enoate is C=CCC/C(=C\CCC1CC(=O)O[C@]12C(=O)C=CC=C2OC)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[3-[(5R)-6-methoxy-2,10-dioxo-1-oxaspiro[4.5]deca-6,8-dien-4-yl]propylidene]hex-5-enoate?
The InChIKey is JCHXNDCZDUXABW-XYLQWGAESA-N. The full InChI is InChI=1S/C21H26O6/c1-4-6-9-15(20(24)26-5-2)10-7-11-16-14-19(23)27-21(16)17(22)12-8-13-18(21)25-3/h4,8,10,12-13,16H,1,5-7,9,11,14H2,2-3H3/b15-10+/t16?,21-/m0/s1.
What are the key properties of ethyl (2E)-2-[3-[(5R)-6-methoxy-2,10-dioxo-1-oxaspiro[4.5]deca-6,8-dien-4-yl]propylidene]hex-5-enoate?
ethyl (2E)-2-[3-[(5R)-6-methoxy-2,10-dioxo-1-oxaspiro[4.5]deca-6,8-dien-4-yl]propylidene]hex-5-enoate has a molecular weight of 374.43 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-[(5R)-6-methoxy-2,10-dioxo-1-oxaspiro[4.5]deca-6,8-dien-4-yl]propylidene]hex-5-enoate is sourced from PubChem (CID 135012167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).