(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

C22H36O3 — CID 162914923

IUPAC(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
SMILESCO[C@@H]1O[C@@H](OC)[C@@H]2C[C@@H]([C@H](C)CCC=C(C)C)C/C(C)=C/C/C=C/12
InChIInChI=1S/C22H36O3/c1-15(2)9-7-11-17(4)18-13-16(3)10-8-12-19-20(14-18)22(24-6)25-21(19)23-5/h9-10,12,17-18,20-22H,7-8,11,13-14H2,1-6H3/b16-10+,19-12+/t17-,18+,20-,21-,22-/m1/s1
InChIKeyZGRUAOBBKAMJBH-FSJYKLDCSA-N
MW348.53 g/mol
LogP5.63
Rot. Bonds6

About (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

(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 (PubChem CID 162914923) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162914923
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(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
SMILESCO[C@@H]1O[C@@H](OC)[C@@H]2C[C@@H]([C@H](C)CCC=C(C)C)C/C(C)=C/C/C=C/12
InChIInChI=1S/C22H36O3/c1-15(2)9-7-11-17(4)18-13-16(3)10-8-12-19-20(14-18)22(24-6)25-21(19)23-5/h9-10,12,17-18,20-22H,7-8,11,13-14H2,1-6H3/b16-10+,19-12+/t17-,18+,20-,21-,22-/m1/s1
InChIKeyZGRUAOBBKAMJBH-FSJYKLDCSA-N
XLogP5.63
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1O[C@@H](OC)[C@@H]2C[C@@H]([C@H](C)CCC=C(C)C)C/C(C)=C/C/C=C/12.
What is the InChIKey of (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?
The InChIKey is ZGRUAOBBKAMJBH-FSJYKLDCSA-N. The full InChI is InChI=1S/C22H36O3/c1-15(2)9-7-11-17(4)18-13-16(3)10-8-12-19-20(14-18)22(24-6)25-21(19)23-5/h9-10,12,17-18,20-22H,7-8,11,13-14H2,1-6H3/b16-10+,19-12+/t17-,18+,20-,21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.53 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162914923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).