8-methoxy-4-(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene

C21H22O2 — CID 66651897

IUPAC8-methoxy-4-(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene
SMILESCOc1ccc(C2=Cc3ccc(OC)cc3C3CCCC23)cc1
InChIInChI=1S/C21H22O2/c1-22-16-9-6-14(7-10-16)20-12-15-8-11-17(23-2)13-21(15)19-5-3-4-18(19)20/h6-13,18-19H,3-5H2,1-2H3
InChIKeyVSSAAIBKWLDHDL-UHFFFAOYSA-N
MW306.41 g/mol
LogP5.14
Rot. Bonds3

About 8-methoxy-4-(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene

8-methoxy-4-(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene (PubChem CID 66651897) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 8-methoxy-4-(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene.

Molecular Properties

Compound Name8-methoxy-4-(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene
PubChem CID66651897
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name8-methoxy-4-(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene
SMILESCOc1ccc(C2=Cc3ccc(OC)cc3C3CCCC23)cc1
InChIInChI=1S/C21H22O2/c1-22-16-9-6-14(7-10-16)20-12-15-8-11-17(23-2)13-21(15)19-5-3-4-18(19)20/h6-13,18-19H,3-5H2,1-2H3
InChIKeyVSSAAIBKWLDHDL-UHFFFAOYSA-N
XLogP5.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aR,10aS)-10-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4,4a,10a-hexahydrophenanthrene
CID 59504317
6-methoxy-10-(4-methoxyphenyl)-2,2-dimethyl-3,4,4a,10a-tetrahydro-1H-phenanthrene
CID 66652030
6-methoxy-10-(4-methoxyphenyl)-9-methyl-1,2,3,4,4a,10a-hexahydrophenanthrene
CID 66652038
8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one
CID 66652045
1-hydroxy-6-methoxy-1H-indene-2-carbaldehyde
CID 121221275
2-[4-(4-methoxyphenyl)phenyl]cyclopentan-1-amine
CID 69111845
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
trans-(1R,2S)-2-(2,5-dimethoxyphenyl)cyclohexan-1-ol
CID 6994758
(3aR,6aS)-2-bromo-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 59446081
6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 134188965
(4aR,6R,10bR)-6-(2,5-dimethoxyphenyl)-8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromene
CID 7357039
7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one
CID 14613768

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-4-(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene?
The IUPAC name of 8-methoxy-4-(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene (CID 66651897) is 8-methoxy-4-(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene.
What is the SMILES notation for 8-methoxy-4-(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene?
The canonical SMILES for 8-methoxy-4-(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene is COc1ccc(C2=Cc3ccc(OC)cc3C3CCCC23)cc1.
What is the InChIKey of 8-methoxy-4-(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene?
The InChIKey is VSSAAIBKWLDHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c1-22-16-9-6-14(7-10-16)20-12-15-8-11-17(23-2)13-21(15)19-5-3-4-18(19)20/h6-13,18-19H,3-5H2,1-2H3.
What are the key properties of 8-methoxy-4-(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene?
8-methoxy-4-(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene has a molecular weight of 306.41 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-4-(4-methoxyphenyl)-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalene is sourced from PubChem (CID 66651897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).