(2aS,7aS)-2a-(3,4-dimethoxyphenyl)-4,5-dimethoxyspiro[2,7a-dihydro-1H-cyclobuta[a]indene-7,1'-cyclobutane]

C24H28O4 — CID 102186393

IUPAC(2aS,7aS)-2a-(3,4-dimethoxyphenyl)-4,5-dimethoxyspiro[2,7a-dihydro-1H-cyclobuta[a]indene-7,1'-cyclobutane]
SMILESCOc1ccc([C@]23CC[C@H]2C2(CCC2)c2cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C24H28O4/c1-25-18-7-6-15(12-19(18)26-2)24-11-8-22(24)23(9-5-10-23)16-13-20(27-3)21(28-4)14-17(16)24/h6-7,12-14,22H,5,8-11H2,1-4H3/t22-,24-/m0/s1
InChIKeyKZDMWYAFDFURKV-UPVQGACJSA-N
MW380.48 g/mol
LogP4.85
Rot. Bonds5

About (2aS,7aS)-2a-(3,4-dimethoxyphenyl)-4,5-dimethoxyspiro[2,7a-dihydro-1H-cyclobuta[a]indene-7,1'-cyclobutane]

(2aS,7aS)-2a-(3,4-dimethoxyphenyl)-4,5-dimethoxyspiro[2,7a-dihydro-1H-cyclobuta[a]indene-7,1'-cyclobutane] (PubChem CID 102186393) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is (2aS,7aS)-2a-(3,4-dimethoxyphenyl)-4,5-dimethoxyspiro[2,7a-dihydro-1H-cyclobuta[a]indene-7,1'-cyclobutane].

Molecular Properties

Compound Name(2aS,7aS)-2a-(3,4-dimethoxyphenyl)-4,5-dimethoxyspiro[2,7a-dihydro-1H-cyclobuta[a]indene-7,1'-cyclobutane]
PubChem CID102186393
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name(2aS,7aS)-2a-(3,4-dimethoxyphenyl)-4,5-dimethoxyspiro[2,7a-dihydro-1H-cyclobuta[a]indene-7,1'-cyclobutane]
SMILESCOc1ccc([C@]23CC[C@H]2C2(CCC2)c2cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C24H28O4/c1-25-18-7-6-15(12-19(18)26-2)24-11-8-22(24)23(9-5-10-23)16-13-20(27-3)21(28-4)14-17(16)24/h6-7,12-14,22H,5,8-11H2,1-4H3/t22-,24-/m0/s1
InChIKeyKZDMWYAFDFURKV-UPVQGACJSA-N
XLogP4.85
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2aS,7aS)-2a-(3,4-dimethoxyphenyl)-4,5-dimethoxyspiro[2,7a-dihydro-1H-cyclobuta[a]indene-7,1'-cyclobutane] with MolForge

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Related Compounds

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(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
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CID 58988277
1-(3,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-amine
CID 65084119
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CID 171562780
methyl (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (2aS,7aS)-2a-(3,4-dimethoxyphenyl)-4,5-dimethoxyspiro[2,7a-dihydro-1H-cyclobuta[a]indene-7,1'-cyclobutane]?
The IUPAC name of (2aS,7aS)-2a-(3,4-dimethoxyphenyl)-4,5-dimethoxyspiro[2,7a-dihydro-1H-cyclobuta[a]indene-7,1'-cyclobutane] (CID 102186393) is (2aS,7aS)-2a-(3,4-dimethoxyphenyl)-4,5-dimethoxyspiro[2,7a-dihydro-1H-cyclobuta[a]indene-7,1'-cyclobutane].
What is the SMILES notation for (2aS,7aS)-2a-(3,4-dimethoxyphenyl)-4,5-dimethoxyspiro[2,7a-dihydro-1H-cyclobuta[a]indene-7,1'-cyclobutane]?
The canonical SMILES for (2aS,7aS)-2a-(3,4-dimethoxyphenyl)-4,5-dimethoxyspiro[2,7a-dihydro-1H-cyclobuta[a]indene-7,1'-cyclobutane] is COc1ccc([C@]23CC[C@H]2C2(CCC2)c2cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of (2aS,7aS)-2a-(3,4-dimethoxyphenyl)-4,5-dimethoxyspiro[2,7a-dihydro-1H-cyclobuta[a]indene-7,1'-cyclobutane]?
The InChIKey is KZDMWYAFDFURKV-UPVQGACJSA-N. The full InChI is InChI=1S/C24H28O4/c1-25-18-7-6-15(12-19(18)26-2)24-11-8-22(24)23(9-5-10-23)16-13-20(27-3)21(28-4)14-17(16)24/h6-7,12-14,22H,5,8-11H2,1-4H3/t22-,24-/m0/s1.
What are the key properties of (2aS,7aS)-2a-(3,4-dimethoxyphenyl)-4,5-dimethoxyspiro[2,7a-dihydro-1H-cyclobuta[a]indene-7,1'-cyclobutane]?
(2aS,7aS)-2a-(3,4-dimethoxyphenyl)-4,5-dimethoxyspiro[2,7a-dihydro-1H-cyclobuta[a]indene-7,1'-cyclobutane] has a molecular weight of 380.48 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,7aS)-2a-(3,4-dimethoxyphenyl)-4,5-dimethoxyspiro[2,7a-dihydro-1H-cyclobuta[a]indene-7,1'-cyclobutane] is sourced from PubChem (CID 102186393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).