(2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one

C20H32O3 — CID 163186832

IUPAC(2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one
SMILESCCC[C@H](C)C[C@H](C)/C=C(C)/C=C(\C)C1=C(C)C(=O)[C@@](C)(O)O1
InChIInChI=1S/C20H32O3/c1-8-9-13(2)10-14(3)11-15(4)12-16(5)18-17(6)19(21)20(7,22)23-18/h11-14,22H,8-10H2,1-7H3/b15-11+,16-12+/t13-,14-,20-/m0/s1
InChIKeyKZLGFUZEKMOLGG-MTNOHMLPSA-N
MW320.47 g/mol
LogP4.92
Rot. Bonds7

About (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one

(2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one (PubChem CID 163186832) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one
PubChem CID163186832
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one
SMILESCCC[C@H](C)C[C@H](C)/C=C(C)/C=C(\C)C1=C(C)C(=O)[C@@](C)(O)O1
InChIInChI=1S/C20H32O3/c1-8-9-13(2)10-14(3)11-15(4)12-16(5)18-17(6)19(21)20(7,22)23-18/h11-14,22H,8-10H2,1-7H3/b15-11+,16-12+/t13-,14-,20-/m0/s1
InChIKeyKZLGFUZEKMOLGG-MTNOHMLPSA-N
XLogP4.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one with MolForge

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Launch Full Analysis

Related Compounds

Aurafuron B
CID 11279879
Actinofuranone B
CID 11646204
2-hydroxy-2,4-dimethyl-5-[(E,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]furan-3-one
CID 9996262
(8E)-Aurafuron B
CID 11164291
Scopranone A
CID 132609428
2-Ethyl-4-(2-ethylbutyl)-2-hydroxy-5-pent-2-en-3-ylfuran-3-one
CID 162814934
(2R)-2,4-dimethyl-5-[(E,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]furan-3-one
CID 162879110
(2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,7E,10S,12S)-4,6,8,10,12-pentamethyl-9-oxotetradeca-2,4,7-trien-2-yl]furan-3-one
CID 162903777
(2R)-2-hydroxy-2,4-dimethyl-5-[(E,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]furan-3-one
CID 163001531
(2R)-2-hydroxy-2,4-dimethyl-5-[(Z,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]furan-3-one
CID 163001532
(2R)-2-hydroxy-5-[(1E,5E,7E,9R,10R,11E)-10-hydroxy-5,9,11-trimethyltrideca-1,5,7,11-tetraenyl]-2,4-dimethylfuran-3-one
CID 163049624
2,4-Dimethyl-5-(1,3,5,7-tetramethyl-1-nonenyl)-2,3-dihydro-2-furanol
CID 5387832

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one?
The IUPAC name of (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one (CID 163186832) is (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one.
What is the SMILES notation for (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one?
The canonical SMILES for (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one is CCC[C@H](C)C[C@H](C)/C=C(C)/C=C(\C)C1=C(C)C(=O)[C@@](C)(O)O1.
What is the InChIKey of (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one?
The InChIKey is KZLGFUZEKMOLGG-MTNOHMLPSA-N. The full InChI is InChI=1S/C20H32O3/c1-8-9-13(2)10-14(3)11-15(4)12-16(5)18-17(6)19(21)20(7,22)23-18/h11-14,22H,8-10H2,1-7H3/b15-11+,16-12+/t13-,14-,20-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one?
(2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one has a molecular weight of 320.47 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2,4-dimethyl-5-[(2E,4E,6S,8S)-4,6,8-trimethylundeca-2,4-dien-2-yl]furan-3-one is sourced from PubChem (CID 163186832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).