(2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one

C41H76O4 — CID 10258508

IUPAC(2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one
SMILESCCCCCCCCCCCCCCCCC/C=C1/C(=O)O[C@@]2(C)O[C@H](CCCCCCCCCCCCCCCCC)O[C@@H]12
InChIInChI=1S/C41H76O4/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41(3,45-40(37)42)44-38(43-39)36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h35,38-39H,4-34,36H2,1-3H3/b37-35+/t38-,39+,41-/m1/s1
InChIKeyCAOCEKNEUZPZQL-DDYONPIISA-N
MW633.06 g/mol
LogP13.45
Rot. Bonds32

About (2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one

(2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one (PubChem CID 10258508) has the molecular formula C41H76O4 and a molecular weight of 633.06 g/mol. Its IUPAC name is (2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one.

Molecular Properties

Compound Name(2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one
PubChem CID10258508
Molecular FormulaC41H76O4
Molecular Weight633.06 g/mol
Exact Mass632.57
IUPAC Name(2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one
SMILESCCCCCCCCCCCCCCCCC/C=C1/C(=O)O[C@@]2(C)O[C@H](CCCCCCCCCCCCCCCCC)O[C@@H]12
InChIInChI=1S/C41H76O4/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41(3,45-40(37)42)44-38(43-39)36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h35,38-39H,4-34,36H2,1-3H3/b37-35+/t38-,39+,41-/m1/s1
InChIKeyCAOCEKNEUZPZQL-DDYONPIISA-N
XLogP13.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.06
LogP ≤ 513.45
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
(2S,3aS,6aR)-6-decylidene-3a-methyl-2-nonyl-6aH-furo[2,3-d][1,3]dioxol-5-one
CID 163065357
3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one
CID 73032000
(2S)-4-[(2R,13R)-2,13-bis(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 10327756
(3E,4R,5S)-4-(methoxymethoxy)-5-methyl-3-tetradec-2-ynylideneoxolan-2-one
CID 10498072
methyl (4R,15R)-15-[(2R,5R)-5-[(2R,5R)-5-[(1R,12R)-1,12-bis(methoxymethoxy)-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]-4,15-bis(methoxymethoxy)pentadecanoate
CID 10557713
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one?
The IUPAC name of (2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one (CID 10258508) is (2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one.
What is the SMILES notation for (2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one?
The canonical SMILES for (2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one is CCCCCCCCCCCCCCCCC/C=C1/C(=O)O[C@@]2(C)O[C@H](CCCCCCCCCCCCCCCCC)O[C@@H]12.
What is the InChIKey of (2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one?
The InChIKey is CAOCEKNEUZPZQL-DDYONPIISA-N. The full InChI is InChI=1S/C41H76O4/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41(3,45-40(37)42)44-38(43-39)36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h35,38-39H,4-34,36H2,1-3H3/b37-35+/t38-,39+,41-/m1/s1.
What are the key properties of (2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one?
(2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one has a molecular weight of 633.06 g/mol, XLogP of 13.45, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one is sourced from PubChem (CID 10258508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).