Dissectolide A

C19H24O6 — CID 21674234

IUPAC(1R,2R,3S,7R,8S,13R,15S,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione
SMILESCC(=C)[C@@H]1CC(=O)C[C@@H]([C@]2([C@H]1C=C3[C@H]4[C@@H]2[C@@](C[C@H]4OC3=O)(C)O)O)O
InChIInChI=1S/C19H24O6/c1-8(2)10-4-9(20)5-14(21)19(24)12(10)6-11-15-13(25-17(11)22)7-18(3,23)16(15)19/h6,10,12-16,21,23-24H,1,4-5,7H2,2-3H3/t10-,12-,13+,14-,15+,16+,18-,19-/m0/s1
InChIKeyLGLJIBDNZYKDFW-CFGJZDLSSA-N
MW348.40 g/mol
LogP-0.10
Rot. Bonds1

About Dissectolide A

Dissectolide A (PubChem CID 21674234) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is (1R,2R,3S,7R,8S,13R,15S,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione.

Molecular Properties

Compound NameDissectolide A
PubChem CID21674234
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name(1R,2R,3S,7R,8S,13R,15S,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione
SMILESCC(=C)[C@@H]1CC(=O)C[C@@H]([C@]2([C@H]1C=C3[C@H]4[C@@H]2[C@@](C[C@H]4OC3=O)(C)O)O)O
InChIInChI=1S/C19H24O6/c1-8(2)10-4-9(20)5-14(21)19(24)12(10)6-11-15-13(25-17(11)22)7-18(3,23)16(15)19/h6,10,12-16,21,23-24H,1,4-5,7H2,2-3H3/t10-,12-,13+,14-,15+,16+,18-,19-/m0/s1
InChIKeyLGLJIBDNZYKDFW-CFGJZDLSSA-N
XLogP-0.10
TPSA104.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity711

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze Dissectolide A 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 Dissectolide A?
The IUPAC name of Dissectolide A (CID 21674234) is (1R,2R,3S,7R,8S,13R,15S,16R)-2,3,15-trihydroxy-15-methyl-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.02,8.013,16]hexadec-9-ene-5,11-dione.
What is the SMILES notation for Dissectolide A?
The canonical SMILES for Dissectolide A is CC(=C)[C@@H]1CC(=O)C[C@@H]([C@]2([C@H]1C=C3[C@H]4[C@@H]2[C@@](C[C@H]4OC3=O)(C)O)O)O.
What is the InChIKey of Dissectolide A?
The InChIKey is LGLJIBDNZYKDFW-CFGJZDLSSA-N. The full InChI is InChI=1S/C19H24O6/c1-8(2)10-4-9(20)5-14(21)19(24)12(10)6-11-15-13(25-17(11)22)7-18(3,23)16(15)19/h6,10,12-16,21,23-24H,1,4-5,7H2,2-3H3/t10-,12-,13+,14-,15+,16+,18-,19-/m0/s1.
What are the key properties of Dissectolide A?
Dissectolide A has a molecular weight of 348.40 g/mol, XLogP of -0.10, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Dissectolide A is sourced from PubChem (CID 21674234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).