3-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-2H-furan-5-one

C20H32O4 — CID 163009959

IUPAC3-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-2H-furan-5-one
SMILESC/C(=C\CCC1=CC(=O)OC1)CC/C=C(\C)CC[C@@H](O)C(C)(C)O
InChIInChI=1S/C20H32O4/c1-15(9-6-10-17-13-19(22)24-14-17)7-5-8-16(2)11-12-18(21)20(3,4)23/h8-9,13,18,21,23H,5-7,10-12,14H2,1-4H3/b15-9+,16-8+/t18-/m1/s1
InChIKeyQHQVIZDBKVYMNF-DEMSDSCJSA-N
MW336.47 g/mol
LogP3.83
Rot. Bonds10

About 3-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-2H-furan-5-one

3-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-2H-furan-5-one (PubChem CID 163009959) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 3-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-2H-furan-5-one
PubChem CID163009959
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name3-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-2H-furan-5-one
SMILESC/C(=C\CCC1=CC(=O)OC1)CC/C=C(\C)CC[C@@H](O)C(C)(C)O
InChIInChI=1S/C20H32O4/c1-15(9-6-10-17-13-19(22)24-14-17)7-5-8-16(2)11-12-18(21)20(3,4)23/h8-9,13,18,21,23H,5-7,10-12,14H2,1-4H3/b15-9+,16-8+/t18-/m1/s1
InChIKeyQHQVIZDBKVYMNF-DEMSDSCJSA-N
XLogP3.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-2H-furan-5-one with MolForge

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Related Compounds

7alpha,8beta-Dihydroxydeepoxysarcophine
CID 10806655
[5-Acetoxymethyl-5-hydroxymethyl-dihydro-furan-(3Z)-ylidene]-acetic acid octadecyl ester
CID 10814666
methyl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate
CID 5469452
(1S,2E,6S,8S,9S,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 10711640
[5-Acetoxymethyl-5-hydroxymethyl-dihydro-furan-(3E)-ylidene]-acetic acid octadecyl ester
CID 10743415
(6E,10S,11S,14E,15aS)-10,11-dihydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 15275935
(6E,10S,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-11-propoxy-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 56662800
(2R)-2-(2-hydroxypropan-2-yl)-5-methyl-3,4-dihydro-2H-oxepin-7-one
CID 76319759
(6E,10R,11S,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydro-2H-cyclotetradeca[b]furan-10,11-diol
CID 21630021
Hippolide G
CID 53355994
Hippolide H
CID 53355995
[(6E,10R,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydro-2H-cyclotetradeca[b]furan-11-yl] acetate
CID 71467237

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-2H-furan-5-one?
The IUPAC name of 3-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-2H-furan-5-one (CID 163009959) is 3-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-2H-furan-5-one?
The canonical SMILES for 3-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-2H-furan-5-one is C/C(=C\CCC1=CC(=O)OC1)CC/C=C(\C)CC[C@@H](O)C(C)(C)O.
What is the InChIKey of 3-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-2H-furan-5-one?
The InChIKey is QHQVIZDBKVYMNF-DEMSDSCJSA-N. The full InChI is InChI=1S/C20H32O4/c1-15(9-6-10-17-13-19(22)24-14-17)7-5-8-16(2)11-12-18(21)20(3,4)23/h8-9,13,18,21,23H,5-7,10-12,14H2,1-4H3/b15-9+,16-8+/t18-/m1/s1.
What are the key properties of 3-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-2H-furan-5-one?
3-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-2H-furan-5-one has a molecular weight of 336.47 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dienyl]-2H-furan-5-one is sourced from PubChem (CID 163009959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).