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

C39H66O4 — CID 86766310

IUPAC(1S,3aS,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-pentadec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione
SMILESCCCCCCCCCCCCC/C=C/[C@@]12C(=O)O[C@@H](C)[C@@H]1[C@H]1C(=CC2CCCCCCCCCCCC)C(=O)O[C@H]1C
InChIInChI=1S/C39H66O4/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-29-39-33(28-26-24-22-20-16-14-12-10-8-6-2)30-34-35(31(3)42-37(34)40)36(39)32(4)43-38(39)41/h27,29-33,35-36H,5-26,28H2,1-4H3/b29-27+/t31-,32-,33?,35+,36+,39-/m0/s1
InChIKeyXSESYBJQXRSZLA-ZOOCILMSSA-N
MW598.95 g/mol
LogP11.22
Rot. Bonds24

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

(1S,3aS,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-pentadec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione (PubChem CID 86766310) has the molecular formula C39H66O4 and a molecular weight of 598.95 g/mol. Its IUPAC name is (1S,3aS,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-pentadec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione.

Molecular Properties

Compound Name(1S,3aS,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-pentadec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione
PubChem CID86766310
Molecular FormulaC39H66O4
Molecular Weight598.95 g/mol
Exact Mass598.50
IUPAC Name(1S,3aS,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-pentadec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione
SMILESCCCCCCCCCCCCC/C=C/[C@@]12C(=O)O[C@@H](C)[C@@H]1[C@H]1C(=CC2CCCCCCCCCCCC)C(=O)O[C@H]1C
InChIInChI=1S/C39H66O4/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-29-39-33(28-26-24-22-20-16-14-12-10-8-6-2)30-34-35(31(3)42-37(34)40)36(39)32(4)43-38(39)41/h27,29-33,35-36H,5-26,28H2,1-4H3/b29-27+/t31-,32-,33?,35+,36+,39-/m0/s1
InChIKeyXSESYBJQXRSZLA-ZOOCILMSSA-N
XLogP11.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.95
LogP ≤ 511.22
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-pentadec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione?
The IUPAC name of (1S,3aS,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-pentadec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione (CID 86766310) is (1S,3aS,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-pentadec-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,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-pentadec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione?
The canonical SMILES for (1S,3aS,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-pentadec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione is CCCCCCCCCCCCC/C=C/[C@@]12C(=O)O[C@@H](C)[C@@H]1[C@H]1C(=CC2CCCCCCCCCCCC)C(=O)O[C@H]1C.
What is the InChIKey of (1S,3aS,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-pentadec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione?
The InChIKey is XSESYBJQXRSZLA-ZOOCILMSSA-N. The full InChI is InChI=1S/C39H66O4/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-29-39-33(28-26-24-22-20-16-14-12-10-8-6-2)30-34-35(31(3)42-37(34)40)36(39)32(4)43-38(39)41/h27,29-33,35-36H,5-26,28H2,1-4H3/b29-27+/t31-,32-,33?,35+,36+,39-/m0/s1.
What are the key properties of (1S,3aS,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-pentadec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione?
(1S,3aS,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-pentadec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione has a molecular weight of 598.95 g/mol, XLogP of 11.22, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,8S,8aS,8bR)-4-dodecyl-1,8-dimethyl-3a-[(E)-pentadec-1-enyl]-4,8,8a,8b-tetrahydro-1H-furo[3,4-e][2]benzofuran-3,6-dione is sourced from PubChem (CID 86766310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).