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

C33H60O4 — CID 11627777

IUPAC(2S,3aR,6E,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one
SMILESCCCCCCCCCCCCC/C=C1/C(=O)O[C@@]2(C)O[C@@H](CCCCCCCCCCCCC)O[C@@H]12
InChIInChI=1S/C33H60O4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33(3,37-32(29)34)36-30(35-31)28-26-24-22-20-17-15-13-11-9-7-5-2/h27,30-31H,4-26,28H2,1-3H3/b29-27+/t30-,31-,33+/m0/s1
InChIKeyXOBIKJVESDPFSM-OYQBLGGWSA-N
MW520.84 g/mol
LogP10.33
Rot. Bonds24

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

(2S,3aR,6E,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one (PubChem CID 11627777) has the molecular formula C33H60O4 and a molecular weight of 520.84 g/mol. Its IUPAC name is (2S,3aR,6E,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one.

Molecular Properties

Compound Name(2S,3aR,6E,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one
PubChem CID11627777
Molecular FormulaC33H60O4
Molecular Weight520.84 g/mol
Exact Mass520.45
IUPAC Name(2S,3aR,6E,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one
SMILESCCCCCCCCCCCCC/C=C1/C(=O)O[C@@]2(C)O[C@@H](CCCCCCCCCCCCC)O[C@@H]12
InChIInChI=1S/C33H60O4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33(3,37-32(29)34)36-30(35-31)28-26-24-22-20-17-15-13-11-9-7-5-2/h27,30-31H,4-26,28H2,1-3H3/b29-27+/t30-,31-,33+/m0/s1
InChIKeyXOBIKJVESDPFSM-OYQBLGGWSA-N
XLogP10.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.84
LogP ≤ 510.33
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,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
(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 (2S,3aR,6E,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one?
The IUPAC name of (2S,3aR,6E,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one (CID 11627777) is (2S,3aR,6E,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one.
What is the SMILES notation for (2S,3aR,6E,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one?
The canonical SMILES for (2S,3aR,6E,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one is CCCCCCCCCCCCC/C=C1/C(=O)O[C@@]2(C)O[C@@H](CCCCCCCCCCCCC)O[C@@H]12.
What is the InChIKey of (2S,3aR,6E,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one?
The InChIKey is XOBIKJVESDPFSM-OYQBLGGWSA-N. The full InChI is InChI=1S/C33H60O4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33(3,37-32(29)34)36-30(35-31)28-26-24-22-20-17-15-13-11-9-7-5-2/h27,30-31H,4-26,28H2,1-3H3/b29-27+/t30-,31-,33+/m0/s1.
What are the key properties of (2S,3aR,6E,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one?
(2S,3aR,6E,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one has a molecular weight of 520.84 g/mol, XLogP of 10.33, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6E,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one is sourced from PubChem (CID 11627777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).