(4S,6R,9R,10R,11R)-11,13-dimethoxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-ene

C22H36O4 — CID 163185536

IUPAC(4S,6R,9R,10R,11R)-11,13-dimethoxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-ene
SMILESCOC1O[C@@H](OC)[C@H]2C1=CC[C@@H]1O[C@]1(C)CC[C@@H]2[C@@H](C)CCC=C(C)C
InChIInChI=1S/C22H36O4/c1-14(2)8-7-9-15(3)16-12-13-22(4)18(26-22)11-10-17-19(16)21(24-6)25-20(17)23-5/h8,10,15-16,18-21H,7,9,11-13H2,1-6H3/t15-,16+,18-,19+,20?,21+,22+/m0/s1
InChIKeyNNEPDNCQXXTAGG-VFINXDFISA-N
MW364.53 g/mol
LogP4.84
Rot. Bonds6

About (4S,6R,9R,10R,11R)-11,13-dimethoxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-ene

(4S,6R,9R,10R,11R)-11,13-dimethoxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-ene (PubChem CID 163185536) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (4S,6R,9R,10R,11R)-11,13-dimethoxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-ene.

Molecular Properties

Compound Name(4S,6R,9R,10R,11R)-11,13-dimethoxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-ene
PubChem CID163185536
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(4S,6R,9R,10R,11R)-11,13-dimethoxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-ene
SMILESCOC1O[C@@H](OC)[C@H]2C1=CC[C@@H]1O[C@]1(C)CC[C@@H]2[C@@H](C)CCC=C(C)C
InChIInChI=1S/C22H36O4/c1-14(2)8-7-9-15(3)16-12-13-22(4)18(26-22)11-10-17-19(16)21(24-6)25-20(17)23-5/h8,10,15-16,18-21H,7,9,11-13H2,1-6H3/t15-,16+,18-,19+,20?,21+,22+/m0/s1
InChIKeyNNEPDNCQXXTAGG-VFINXDFISA-N
XLogP4.84
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,6R,9R,10R,11R)-11,13-dimethoxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6R,9R,10R,11R)-11,13-dimethoxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-ene?
The IUPAC name of (4S,6R,9R,10R,11R)-11,13-dimethoxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-ene (CID 163185536) is (4S,6R,9R,10R,11R)-11,13-dimethoxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-ene.
What is the SMILES notation for (4S,6R,9R,10R,11R)-11,13-dimethoxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-ene?
The canonical SMILES for (4S,6R,9R,10R,11R)-11,13-dimethoxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-ene is COC1O[C@@H](OC)[C@H]2C1=CC[C@@H]1O[C@]1(C)CC[C@@H]2[C@@H](C)CCC=C(C)C.
What is the InChIKey of (4S,6R,9R,10R,11R)-11,13-dimethoxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-ene?
The InChIKey is NNEPDNCQXXTAGG-VFINXDFISA-N. The full InChI is InChI=1S/C22H36O4/c1-14(2)8-7-9-15(3)16-12-13-22(4)18(26-22)11-10-17-19(16)21(24-6)25-20(17)23-5/h8,10,15-16,18-21H,7,9,11-13H2,1-6H3/t15-,16+,18-,19+,20?,21+,22+/m0/s1.
What are the key properties of (4S,6R,9R,10R,11R)-11,13-dimethoxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-ene?
(4S,6R,9R,10R,11R)-11,13-dimethoxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-ene has a molecular weight of 364.53 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,9R,10R,11R)-11,13-dimethoxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-ene is sourced from PubChem (CID 163185536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).