(1S,3aS,4R,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-tetradec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione

C38H64O4 — CID 86766309

IUPAC(1S,3aS,4R,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-tetradec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione
SMILESCCCCCCCCCCCC/C=C/[C@@]12C(=O)O[C@@H](C)[C@@H]1[C@H]1C(=C[C@H]2CCCCCCCCCCCC)C(=O)O[C@H]1C
InChIInChI=1S/C38H64O4/c1-5-7-9-11-13-15-17-18-20-22-24-26-28-38-32(27-25-23-21-19-16-14-12-10-8-6-2)29-33-34(30(3)41-36(33)39)35(38)31(4)42-37(38)40/h26,28-32,34-35H,5-25,27H2,1-4H3/b28-26+/t30-,31-,32+,34+,35+,38-/m0/s1
InChIKeyXEWWOJCWAQSNEJ-XLDGRZTKSA-N
MW584.93 g/mol
LogP10.83
Rot. Bonds23

About (1S,3aS,4R,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-tetradec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione

(1S,3aS,4R,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-tetradec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione (PubChem CID 86766309) has the molecular formula C38H64O4 and a molecular weight of 584.93 g/mol. Its IUPAC name is (1S,3aS,4R,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-tetradec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione.

Molecular Properties

Compound Name(1S,3aS,4R,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-tetradec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione
PubChem CID86766309
Molecular FormulaC38H64O4
Molecular Weight584.93 g/mol
Exact Mass584.48
IUPAC Name(1S,3aS,4R,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-tetradec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione
SMILESCCCCCCCCCCCC/C=C/[C@@]12C(=O)O[C@@H](C)[C@@H]1[C@H]1C(=C[C@H]2CCCCCCCCCCCC)C(=O)O[C@H]1C
InChIInChI=1S/C38H64O4/c1-5-7-9-11-13-15-17-18-20-22-24-26-28-38-32(27-25-23-21-19-16-14-12-10-8-6-2)29-33-34(30(3)41-36(33)39)35(38)31(4)42-37(38)40/h26,28-32,34-35H,5-25,27H2,1-4H3/b28-26+/t30-,31-,32+,34+,35+,38-/m0/s1
InChIKeyXEWWOJCWAQSNEJ-XLDGRZTKSA-N
XLogP10.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.93
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4R,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-tetradec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione?
The IUPAC name of (1S,3aS,4R,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-tetradec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione (CID 86766309) is (1S,3aS,4R,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-tetradec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione.
What is the SMILES notation for (1S,3aS,4R,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-tetradec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione?
The canonical SMILES for (1S,3aS,4R,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-tetradec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione is CCCCCCCCCCCC/C=C/[C@@]12C(=O)O[C@@H](C)[C@@H]1[C@H]1C(=C[C@H]2CCCCCCCCCCCC)C(=O)O[C@H]1C.
What is the InChIKey of (1S,3aS,4R,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-tetradec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione?
The InChIKey is XEWWOJCWAQSNEJ-XLDGRZTKSA-N. The full InChI is InChI=1S/C38H64O4/c1-5-7-9-11-13-15-17-18-20-22-24-26-28-38-32(27-25-23-21-19-16-14-12-10-8-6-2)29-33-34(30(3)41-36(33)39)35(38)31(4)42-37(38)40/h26,28-32,34-35H,5-25,27H2,1-4H3/b28-26+/t30-,31-,32+,34+,35+,38-/m0/s1.
What are the key properties of (1S,3aS,4R,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-tetradec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione?
(1S,3aS,4R,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-tetradec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione has a molecular weight of 584.93 g/mol, XLogP of 10.83, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4R,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-tetradec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione is sourced from PubChem (CID 86766309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).