(2S)-3-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one

C21H30O5 — CID 163190033

IUPAC(2S)-3-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one
SMILESC/C(=C\CCc1ccoc1)C[C@H](O)C[C@H](C)CCCC1=CC(=O)O[C@@H]1O
InChIInChI=1S/C21H30O5/c1-15(5-3-7-17-9-10-25-14-17)11-19(22)12-16(2)6-4-8-18-13-20(23)26-21(18)24/h5,9-10,13-14,16,19,21-22,24H,3-4,6-8,11-12H2,1-2H3/b15-5+/t16-,19+,21+/m1/s1
InChIKeyBUUWGAHLHPTCTL-NCWGSNCHSA-N
MW362.47 g/mol
LogP3.91
Rot. Bonds11

About (2S)-3-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one

(2S)-3-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one (PubChem CID 163190033) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2S)-3-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-3-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one
PubChem CID163190033
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(2S)-3-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one
SMILESC/C(=C\CCc1ccoc1)C[C@H](O)C[C@H](C)CCCC1=CC(=O)O[C@@H]1O
InChIInChI=1S/C21H30O5/c1-15(5-3-7-17-9-10-25-14-17)11-19(22)12-16(2)6-4-8-18-13-20(23)26-21(18)24/h5,9-10,13-14,16,19,21-22,24H,3-4,6-8,11-12H2,1-2H3/b15-5+/t16-,19+,21+/m1/s1
InChIKeyBUUWGAHLHPTCTL-NCWGSNCHSA-N
XLogP3.91
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-3-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2-hydroxy-2H-furan-5-one
CID 74051391
(6S,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-ol
CID 163005288
(1S,4R,5R)-4-[(E,6S,8S)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one
CID 163186419
(6E,10S,14E)-17-(furan-3-yl)-2,6,10,14-tetramethylheptadeca-6,14-diene-4,12-dione
CID 11280638
(2R,4S)-7-(furan-3-yl)-1-[(2S,3R)-3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-ol
CID 70697981
(2R)-2-[(2R,5E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one
CID 163190362
3-(4,8,12,16,20-pentamethylhenicosa-3,7,11,15-tetraenyl)furan
CID 123833340
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan
CID 5316534
(4R)-3-[6-(furan-3-yl)-3-methylhex-3-enyl]-2-methyl-4-propan-2-ylcyclopent-2-en-1-one
CID 162930245
13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one
CID 162994880
3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan
CID 89431414
3-(4,8-dimethylpentadeca-3,7-dienyl)furan
CID 74218572

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one?
The IUPAC name of (2S)-3-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one (CID 163190033) is (2S)-3-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one.
What is the SMILES notation for (2S)-3-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one?
The canonical SMILES for (2S)-3-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one is C/C(=C\CCc1ccoc1)C[C@H](O)C[C@H](C)CCCC1=CC(=O)O[C@@H]1O.
What is the InChIKey of (2S)-3-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one?
The InChIKey is BUUWGAHLHPTCTL-NCWGSNCHSA-N. The full InChI is InChI=1S/C21H30O5/c1-15(5-3-7-17-9-10-25-14-17)11-19(22)12-16(2)6-4-8-18-13-20(23)26-21(18)24/h5,9-10,13-14,16,19,21-22,24H,3-4,6-8,11-12H2,1-2H3/b15-5+/t16-,19+,21+/m1/s1.
What are the key properties of (2S)-3-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one?
(2S)-3-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one has a molecular weight of 362.47 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one is sourced from PubChem (CID 163190033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).