(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-hydroxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one

C28H42O6 — CID 24808220

IUPAC(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-hydroxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one
SMILESC/C=C/C/C=C/[C@H](C)C[C@H](O)[C@@H]1C[C@@H]2O[C@H]2/C=C/[C@@H]2OC(C)(C)O[C@H]2/C=C/C[C@H](C)CC(=O)O1
InChIInChI=1S/C28H42O6/c1-6-7-8-9-11-19(2)16-21(29)25-18-26-22(31-26)14-15-24-23(33-28(4,5)34-24)13-10-12-20(3)17-27(30)32-25/h6-7,9-11,13-15,19-26,29H,8,12,16-18H2,1-5H3/b7-6+,11-9+,13-10+,15-14+/t19-,20-,21-,22-,23-,24-,25-,26-/m0/s1
InChIKeyOMPWONMEHUFMDA-QWUKNQAUSA-N
MW474.64 g/mol
LogP5.03
Rot. Bonds6

About (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-hydroxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one

(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-hydroxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one (PubChem CID 24808220) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-hydroxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one.

Molecular Properties

Compound Name(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-hydroxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one
PubChem CID24808220
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-hydroxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one
SMILESC/C=C/C/C=C/[C@H](C)C[C@H](O)[C@@H]1C[C@@H]2O[C@H]2/C=C/[C@@H]2OC(C)(C)O[C@H]2/C=C/C[C@H](C)CC(=O)O1
InChIInChI=1S/C28H42O6/c1-6-7-8-9-11-19(2)16-21(29)25-18-26-22(31-26)14-15-24-23(33-28(4,5)34-24)13-10-12-20(3)17-27(30)32-25/h6-7,9-11,13-15,19-26,29H,8,12,16-18H2,1-5H3/b7-6+,11-9+,13-10+,15-14+/t19-,20-,21-,22-,23-,24-,25-,26-/m0/s1
InChIKeyOMPWONMEHUFMDA-QWUKNQAUSA-N
XLogP5.03
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-hydroxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one 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,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-hydroxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one?
The IUPAC name of (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-hydroxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one (CID 24808220) is (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-hydroxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one.
What is the SMILES notation for (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-hydroxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one?
The canonical SMILES for (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-hydroxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one is C/C=C/C/C=C/[C@H](C)C[C@H](O)[C@@H]1C[C@@H]2O[C@H]2/C=C/[C@@H]2OC(C)(C)O[C@H]2/C=C/C[C@H](C)CC(=O)O1.
What is the InChIKey of (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-hydroxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one?
The InChIKey is OMPWONMEHUFMDA-QWUKNQAUSA-N. The full InChI is InChI=1S/C28H42O6/c1-6-7-8-9-11-19(2)16-21(29)25-18-26-22(31-26)14-15-24-23(33-28(4,5)34-24)13-10-12-20(3)17-27(30)32-25/h6-7,9-11,13-15,19-26,29H,8,12,16-18H2,1-5H3/b7-6+,11-9+,13-10+,15-14+/t19-,20-,21-,22-,23-,24-,25-,26-/m0/s1.
What are the key properties of (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-hydroxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one?
(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-hydroxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one has a molecular weight of 474.64 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-hydroxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one is sourced from PubChem (CID 24808220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).