5,7-dimethoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene

C18H24O2 — CID 72766088

IUPAC5,7-dimethoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene
SMILESCOc1cc2c(c(OC)c1)C1(C)CCC=C(C)C1CC2
InChIInChI=1S/C18H24O2/c1-12-6-5-9-18(2)15(12)8-7-13-10-14(19-3)11-16(20-4)17(13)18/h6,10-11,15H,5,7-9H2,1-4H3
InChIKeyKLHBKSUPRFVHKS-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.26
Rot. Bonds2

About 5,7-dimethoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene

5,7-dimethoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene (PubChem CID 72766088) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 5,7-dimethoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene.

Molecular Properties

Compound Name5,7-dimethoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene
PubChem CID72766088
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name5,7-dimethoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene
SMILESCOc1cc2c(c(OC)c1)C1(C)CCC=C(C)C1CC2
InChIInChI=1S/C18H24O2/c1-12-6-5-9-18(2)15(12)8-7-13-10-14(19-3)11-16(20-4)17(13)18/h6,10-11,15H,5,7-9H2,1-4H3
InChIKeyKLHBKSUPRFVHKS-UHFFFAOYSA-N
XLogP4.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene?
The IUPAC name of 5,7-dimethoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene (CID 72766088) is 5,7-dimethoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene.
What is the SMILES notation for 5,7-dimethoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene?
The canonical SMILES for 5,7-dimethoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene is COc1cc2c(c(OC)c1)C1(C)CCC=C(C)C1CC2.
What is the InChIKey of 5,7-dimethoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene?
The InChIKey is KLHBKSUPRFVHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-12-6-5-9-18(2)15(12)8-7-13-10-14(19-3)11-16(20-4)17(13)18/h6,10-11,15H,5,7-9H2,1-4H3.
What are the key properties of 5,7-dimethoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene?
5,7-dimethoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene has a molecular weight of 272.39 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene is sourced from PubChem (CID 72766088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).