(1R,3R,5S,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one

C23H34O5 — CID 10834264

IUPAC(1R,3R,5S,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one
SMILESCCCCCCC/C=C/[C@H]1O[C@@]23C(=O)O[C@]4(C[C@H](O)C[C@H]4[C@H]2C=C1C)C[C@H]3O
InChIInChI=1S/C23H34O5/c1-3-4-5-6-7-8-9-10-19-15(2)11-18-17-12-16(24)13-22(17)14-20(25)23(18,27-19)21(26)28-22/h9-11,16-20,24-25H,3-8,12-14H2,1-2H3/b10-9+/t16-,17+,18-,19-,20-,22-,23+/m1/s1
InChIKeyWLNUWQMGOYCODU-GFFGDELSSA-N
MW390.52 g/mol
LogP3.43
Rot. Bonds7

About (1R,3R,5S,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one

(1R,3R,5S,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one (PubChem CID 10834264) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is (1R,3R,5S,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one.

Molecular Properties

Compound Name(1R,3R,5S,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one
PubChem CID10834264
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name(1R,3R,5S,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one
SMILESCCCCCCC/C=C/[C@H]1O[C@@]23C(=O)O[C@]4(C[C@H](O)C[C@H]4[C@H]2C=C1C)C[C@H]3O
InChIInChI=1S/C23H34O5/c1-3-4-5-6-7-8-9-10-19-15(2)11-18-17-12-16(24)13-22(17)14-20(25)23(18,27-19)21(26)28-22/h9-11,16-20,24-25H,3-8,12-14H2,1-2H3/b10-9+/t16-,17+,18-,19-,20-,22-,23+/m1/s1
InChIKeyWLNUWQMGOYCODU-GFFGDELSSA-N
XLogP3.43
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3R,5S,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one?
The IUPAC name of (1R,3R,5S,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one (CID 10834264) is (1R,3R,5S,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one.
What is the SMILES notation for (1R,3R,5S,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one?
The canonical SMILES for (1R,3R,5S,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one is CCCCCCC/C=C/[C@H]1O[C@@]23C(=O)O[C@]4(C[C@H](O)C[C@H]4[C@H]2C=C1C)C[C@H]3O.
What is the InChIKey of (1R,3R,5S,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one?
The InChIKey is WLNUWQMGOYCODU-GFFGDELSSA-N. The full InChI is InChI=1S/C23H34O5/c1-3-4-5-6-7-8-9-10-19-15(2)11-18-17-12-16(24)13-22(17)14-20(25)23(18,27-19)21(26)28-22/h9-11,16-20,24-25H,3-8,12-14H2,1-2H3/b10-9+/t16-,17+,18-,19-,20-,22-,23+/m1/s1.
What are the key properties of (1R,3R,5S,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one?
(1R,3R,5S,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one has a molecular weight of 390.52 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,6R,9R,11S,15R)-3,15-dihydroxy-8-methyl-9-[(E)-non-1-enyl]-10,13-dioxatetracyclo[9.2.2.01,5.06,11]pentadec-7-en-12-one is sourced from PubChem (CID 10834264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).