(2S,3aS,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one

C25H44O4 — CID 163065357

IUPAC(2S,3aS,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one
SMILESCCCCCCCCCC=C1C(=O)O[C@]2(C)O[C@@H](CCCCCCCCC)O[C@H]12
InChIInChI=1S/C25H44O4/c1-4-6-8-10-12-14-15-17-19-21-23-25(3,29-24(21)26)28-22(27-23)20-18-16-13-11-9-7-5-2/h19,22-23H,4-18,20H2,1-3H3/t22-,23+,25-/m0/s1
InChIKeyGFTJDZSXIJIXDB-ARNLJNQMSA-N
MW408.62 g/mol
LogP7.21
Rot. Bonds16

About (2S,3aS,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one

(2S,3aS,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one (PubChem CID 163065357) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is (2S,3aS,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one.

Molecular Properties

Compound Name(2S,3aS,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one
PubChem CID163065357
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name(2S,3aS,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one
SMILESCCCCCCCCCC=C1C(=O)O[C@]2(C)O[C@@H](CCCCCCCCC)O[C@H]12
InChIInChI=1S/C25H44O4/c1-4-6-8-10-12-14-15-17-19-21-23-25(3,29-24(21)26)28-22(27-23)20-18-16-13-11-9-7-5-2/h19,22-23H,4-18,20H2,1-3H3/t22-,23+,25-/m0/s1
InChIKeyGFTJDZSXIJIXDB-ARNLJNQMSA-N
XLogP7.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R,3aR,6Z,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one
CID 6482484
Kotolactone A
CID 11620599
(2S,3aR,6E,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one
CID 11627777
(2S,3aS,6E,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one
CID 163190153
(2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one
CID 10258508
methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 135044568
3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one
CID 73032000
(3E,4R,5S)-4-(methoxymethoxy)-5-methyl-3-tetradec-2-ynylideneoxolan-2-one
CID 10498072
(3E,4R,5S)-4-(methoxymethoxy)-5-methyl-3-tetradecylideneoxolan-2-one
CID 10618135
(3E,4R,5S)-3-hexadec-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
CID 10619674
(3E,4R,5S)-3-hexadecylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
CID 10809946
(3Z,5R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-5-[10-(oxan-2-yloxy)decyl]oxolan-2-one
CID 10863073

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one?
The IUPAC name of (2S,3aS,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one (CID 163065357) is (2S,3aS,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one.
What is the SMILES notation for (2S,3aS,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one?
The canonical SMILES for (2S,3aS,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one is CCCCCCCCCC=C1C(=O)O[C@]2(C)O[C@@H](CCCCCCCCC)O[C@H]12.
What is the InChIKey of (2S,3aS,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one?
The InChIKey is GFTJDZSXIJIXDB-ARNLJNQMSA-N. The full InChI is InChI=1S/C25H44O4/c1-4-6-8-10-12-14-15-17-19-21-23-25(3,29-24(21)26)28-22(27-23)20-18-16-13-11-9-7-5-2/h19,22-23H,4-18,20H2,1-3H3/t22-,23+,25-/m0/s1.
What are the key properties of (2S,3aS,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one?
(2S,3aS,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one has a molecular weight of 408.62 g/mol, XLogP of 7.21, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one is sourced from PubChem (CID 163065357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).