(1E,2R,4R,7S,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene

C21H32O3 — CID 162896263

IUPAC(1E,2R,4R,7S,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene
SMILESCO[C@@H]1O[C@H]2OC[C@@H](CCC=C(C)C)[C@@H]3CC/C(C)=C/C/C=C/1[C@@H]23
InChIInChI=1S/C21H32O3/c1-14(2)7-5-9-16-13-23-21-19-17(16)12-11-15(3)8-6-10-18(19)20(22-4)24-21/h7-8,10,16-17,19-21H,5-6,9,11-13H2,1-4H3/b15-8+,18-10+/t16-,17+,19+,20-,21-/m1/s1
InChIKeyKAYSVGOCNJQKMY-QEAJPVFGSA-N
MW332.48 g/mol
LogP5.00
Rot. Bonds4

About (1E,2R,4R,7S,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene

(1E,2R,4R,7S,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene (PubChem CID 162896263) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1E,2R,4R,7S,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene.

Molecular Properties

Compound Name(1E,2R,4R,7S,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene
PubChem CID162896263
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1E,2R,4R,7S,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene
SMILESCO[C@@H]1O[C@H]2OC[C@@H](CCC=C(C)C)[C@@H]3CC/C(C)=C/C/C=C/1[C@@H]23
InChIInChI=1S/C21H32O3/c1-14(2)7-5-9-16-13-23-21-19-17(16)12-11-15(3)8-6-10-18(19)20(22-4)24-21/h7-8,10,16-17,19-21H,5-6,9,11-13H2,1-4H3/b15-8+,18-10+/t16-,17+,19+,20-,21-/m1/s1
InChIKeyKAYSVGOCNJQKMY-QEAJPVFGSA-N
XLogP5.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1E,2R,4R,7S,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene with MolForge

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Related Compounds

(3R,3aE,6E,9R,10S,10aS)-3-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol
CID 44235202
(1E,4R,7R,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene
CID 101617774
(1R,3R,3aE,6E,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan
CID 162864721
(1R,3R,3aE,6E,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan
CID 162864722
(1R,3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol
CID 162890851
(1S,3aE,6Z,10S,10aR)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol
CID 162890852
(1S,3aE,6E,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol
CID 162890853
1,3-dimethoxy-7-methyl-9-(6-methylhept-5-en-2-yl)-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan
CID 162914922
(1R,3R,3aE,6E,9R,10aR)-1,3-dimethoxy-7-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan
CID 162914923
[(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate
CID 163071397
(1E,2R,4R,7R,8S,11E,15S)-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-dien-2-ol
CID 163114660
(1S,3aE,6E,10R,10aR)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1-ol
CID 163186352

Frequently Asked Questions

What is the IUPAC name of (1E,2R,4R,7S,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene?
The IUPAC name of (1E,2R,4R,7S,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene (CID 162896263) is (1E,2R,4R,7S,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene.
What is the SMILES notation for (1E,2R,4R,7S,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene?
The canonical SMILES for (1E,2R,4R,7S,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene is CO[C@@H]1O[C@H]2OC[C@@H](CCC=C(C)C)[C@@H]3CC/C(C)=C/C/C=C/1[C@@H]23.
What is the InChIKey of (1E,2R,4R,7S,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene?
The InChIKey is KAYSVGOCNJQKMY-QEAJPVFGSA-N. The full InChI is InChI=1S/C21H32O3/c1-14(2)7-5-9-16-13-23-21-19-17(16)12-11-15(3)8-6-10-18(19)20(22-4)24-21/h7-8,10,16-17,19-21H,5-6,9,11-13H2,1-4H3/b15-8+,18-10+/t16-,17+,19+,20-,21-/m1/s1.
What are the key properties of (1E,2R,4R,7S,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene?
(1E,2R,4R,7S,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene has a molecular weight of 332.48 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2R,4R,7S,8S,11E,15S)-2-methoxy-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-diene is sourced from PubChem (CID 162896263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).