(3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one

C16H24O3 — CID 122606318

IUPAC(3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one
SMILESC=C1C(=O)O[C@H]2C(=C)O[C@H](CCCCCCCC)[C@@H]12
InChIInChI=1S/C16H24O3/c1-4-5-6-7-8-9-10-13-14-11(2)16(17)19-15(14)12(3)18-13/h13-15H,2-10H2,1H3/t13-,14-,15+/m1/s1
InChIKeyMDEKATVFVALNML-KFWWJZLASA-N
MW264.36 g/mol
LogP3.75
Rot. Bonds7

About (3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one

(3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one (PubChem CID 122606318) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one
PubChem CID122606318
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one
SMILESC=C1C(=O)O[C@H]2C(=C)O[C@H](CCCCCCCC)[C@@H]12
InChIInChI=1S/C16H24O3/c1-4-5-6-7-8-9-10-13-14-11(2)16(17)19-15(14)12(3)18-13/h13-15H,2-10H2,1H3/t13-,14-,15+/m1/s1
InChIKeyMDEKATVFVALNML-KFWWJZLASA-N
XLogP3.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-(hydroxymethyl)-3-methylidene-5-tridecyloxolan-2-one
CID 10781286
4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
CID 4248455
(2-heptyl-4-methylideneoxetan-3-yl)-trimethylsilane
CID 102130501
(2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 10954857
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(2S,3R)-2-butyl-4-methylidene-5-oxooxolane-3-carboxylic acid
CID 11229378
butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate
CID 10871538
(2R)-2-hexyl-4-methylidene-5-oxo-N-prop-2-enyloxolane-3-carboxamide
CID 89207420
3-hexyl-4-methylideneoxolane-2,5-dione
CID 156581153
(5S)-3-methylidene-5-octyloxolan-2-one
CID 13466845
4-methylidene-3-octylisochromen-1-one
CID 10826080
2-octyl-5-oxooxolane-3-carboxylic acid
CID 141157578

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one?
The IUPAC name of (3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one (CID 122606318) is (3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one.
What is the SMILES notation for (3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one?
The canonical SMILES for (3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one is C=C1C(=O)O[C@H]2C(=C)O[C@H](CCCCCCCC)[C@@H]12.
What is the InChIKey of (3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one?
The InChIKey is MDEKATVFVALNML-KFWWJZLASA-N. The full InChI is InChI=1S/C16H24O3/c1-4-5-6-7-8-9-10-13-14-11(2)16(17)19-15(14)12(3)18-13/h13-15H,2-10H2,1H3/t13-,14-,15+/m1/s1.
What are the key properties of (3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one?
(3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one has a molecular weight of 264.36 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one is sourced from PubChem (CID 122606318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).