(Z)-5-(5-oxo-2H-furan-3-yl)-2-[2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]pent-2-enal

C20H26O4 — CID 163057646

IUPAC(Z)-5-(5-oxo-2H-furan-3-yl)-2-[2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]pent-2-enal
SMILESCC1=CC(=O)CC(C)(C)[C@@H]1CC/C(C=O)=C/CCC1=CC(=O)OC1
InChIInChI=1S/C20H26O4/c1-14-9-17(22)11-20(2,3)18(14)8-7-15(12-21)5-4-6-16-10-19(23)24-13-16/h5,9-10,12,18H,4,6-8,11,13H2,1-3H3/b15-5-/t18-/m1/s1
InChIKeyYVONBTHGNOQAFF-ZPZLLIBOSA-N
MW330.42 g/mol
LogP3.72
Rot. Bonds7

About (Z)-5-(5-oxo-2H-furan-3-yl)-2-[2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]pent-2-enal

(Z)-5-(5-oxo-2H-furan-3-yl)-2-[2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]pent-2-enal (PubChem CID 163057646) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (Z)-5-(5-oxo-2H-furan-3-yl)-2-[2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]pent-2-enal.

Molecular Properties

Compound Name(Z)-5-(5-oxo-2H-furan-3-yl)-2-[2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]pent-2-enal
PubChem CID163057646
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(Z)-5-(5-oxo-2H-furan-3-yl)-2-[2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]pent-2-enal
SMILESCC1=CC(=O)CC(C)(C)[C@@H]1CC/C(C=O)=C/CCC1=CC(=O)OC1
InChIInChI=1S/C20H26O4/c1-14-9-17(22)11-20(2,3)18(14)8-7-15(12-21)5-4-6-16-10-19(23)24-13-16/h5,9-10,12,18H,4,6-8,11,13H2,1-3H3/b15-5-/t18-/m1/s1
InChIKeyYVONBTHGNOQAFF-ZPZLLIBOSA-N
XLogP3.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-5-(5-oxo-2H-furan-3-yl)-2-[2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]pent-2-enal with MolForge

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Launch Full Analysis

Related Compounds

Isodehydroluffariellolide
CID 6450975
Sarcostolide F
CID 24970506
(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
(1S,4aS,5R)-1,4a-Dimethyl-6-oxo-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 9997895
heptyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166625374
octyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166628186
hexyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166628515
decyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166629007
hexyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
CID 166635534
nonyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166635991
4-Acetoxythorectidaeolide A
CID 72188894

Frequently Asked Questions

What is the IUPAC name of (Z)-5-(5-oxo-2H-furan-3-yl)-2-[2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]pent-2-enal?
The IUPAC name of (Z)-5-(5-oxo-2H-furan-3-yl)-2-[2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]pent-2-enal (CID 163057646) is (Z)-5-(5-oxo-2H-furan-3-yl)-2-[2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]pent-2-enal.
What is the SMILES notation for (Z)-5-(5-oxo-2H-furan-3-yl)-2-[2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]pent-2-enal?
The canonical SMILES for (Z)-5-(5-oxo-2H-furan-3-yl)-2-[2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]pent-2-enal is CC1=CC(=O)CC(C)(C)[C@@H]1CC/C(C=O)=C/CCC1=CC(=O)OC1.
What is the InChIKey of (Z)-5-(5-oxo-2H-furan-3-yl)-2-[2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]pent-2-enal?
The InChIKey is YVONBTHGNOQAFF-ZPZLLIBOSA-N. The full InChI is InChI=1S/C20H26O4/c1-14-9-17(22)11-20(2,3)18(14)8-7-15(12-21)5-4-6-16-10-19(23)24-13-16/h5,9-10,12,18H,4,6-8,11,13H2,1-3H3/b15-5-/t18-/m1/s1.
What are the key properties of (Z)-5-(5-oxo-2H-furan-3-yl)-2-[2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]pent-2-enal?
(Z)-5-(5-oxo-2H-furan-3-yl)-2-[2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]pent-2-enal has a molecular weight of 330.42 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(5-oxo-2H-furan-3-yl)-2-[2-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]pent-2-enal is sourced from PubChem (CID 163057646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).