(2S,2aS,8aR)-2-(4-methoxyphenyl)-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalene-3,8-dione

C19H16O3 — CID 102247086

IUPAC(2S,2aS,8aR)-2-(4-methoxyphenyl)-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalene-3,8-dione
SMILESCOc1ccc([C@H]2C[C@H]3C(=O)c4ccccc4C(=O)[C@@H]23)cc1
InChIInChI=1S/C19H16O3/c1-22-12-8-6-11(7-9-12)15-10-16-17(15)19(21)14-5-3-2-4-13(14)18(16)20/h2-9,15-17H,10H2,1H3/t15-,16-,17+/m1/s1
InChIKeyCRCJNJQLHNXXDU-ZACQAIPSSA-N
MW292.33 g/mol
LogP3.49
Rot. Bonds2

About (2S,2aS,8aR)-2-(4-methoxyphenyl)-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalene-3,8-dione

(2S,2aS,8aR)-2-(4-methoxyphenyl)-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalene-3,8-dione (PubChem CID 102247086) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is (2S,2aS,8aR)-2-(4-methoxyphenyl)-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalene-3,8-dione.

Molecular Properties

Compound Name(2S,2aS,8aR)-2-(4-methoxyphenyl)-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalene-3,8-dione
PubChem CID102247086
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name(2S,2aS,8aR)-2-(4-methoxyphenyl)-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalene-3,8-dione
SMILESCOc1ccc([C@H]2C[C@H]3C(=O)c4ccccc4C(=O)[C@@H]23)cc1
InChIInChI=1S/C19H16O3/c1-22-12-8-6-11(7-9-12)15-10-16-17(15)19(21)14-5-3-2-4-13(14)18(16)20/h2-9,15-17H,10H2,1H3/t15-,16-,17+/m1/s1
InChIKeyCRCJNJQLHNXXDU-ZACQAIPSSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorocyclopropyl)-4-methoxybenzene
CID 53421606
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CID 102315074
1-methoxy-4-(3-phenylcyclobutyl)benzene
CID 125465439
(2S)-2-(4-methoxyphenyl)-3-phenyliminoinden-1-one
CID 124542757
4-(4-methoxyphenyl)-5-methylpyrrolidin-2-one
CID 13427349
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
(2S)-2-(4-methoxyphenyl)chromene-3,4-dione
CID 129410506
3-(4-methoxyphenyl)-3H-2-benzofuran-1-one
CID 10955671
(1S)-1-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]ethanol
CID 92993338
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124775903
(2S,3S)-3-amino-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 94052387

Frequently Asked Questions

What is the IUPAC name of (2S,2aS,8aR)-2-(4-methoxyphenyl)-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalene-3,8-dione?
The IUPAC name of (2S,2aS,8aR)-2-(4-methoxyphenyl)-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalene-3,8-dione (CID 102247086) is (2S,2aS,8aR)-2-(4-methoxyphenyl)-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalene-3,8-dione.
What is the SMILES notation for (2S,2aS,8aR)-2-(4-methoxyphenyl)-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalene-3,8-dione?
The canonical SMILES for (2S,2aS,8aR)-2-(4-methoxyphenyl)-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalene-3,8-dione is COc1ccc([C@H]2C[C@H]3C(=O)c4ccccc4C(=O)[C@@H]23)cc1.
What is the InChIKey of (2S,2aS,8aR)-2-(4-methoxyphenyl)-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalene-3,8-dione?
The InChIKey is CRCJNJQLHNXXDU-ZACQAIPSSA-N. The full InChI is InChI=1S/C19H16O3/c1-22-12-8-6-11(7-9-12)15-10-16-17(15)19(21)14-5-3-2-4-13(14)18(16)20/h2-9,15-17H,10H2,1H3/t15-,16-,17+/m1/s1.
What are the key properties of (2S,2aS,8aR)-2-(4-methoxyphenyl)-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalene-3,8-dione?
(2S,2aS,8aR)-2-(4-methoxyphenyl)-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalene-3,8-dione has a molecular weight of 292.33 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,2aS,8aR)-2-(4-methoxyphenyl)-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalene-3,8-dione is sourced from PubChem (CID 102247086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).