(2aR,8bR)-8b-methyl-3-[methyl(3-methylbut-2-enyl)amino]-2,2a,3,4-tetrahydro-1H-cyclobuta[a]naphthalen-7-ol

C19H27NO — CID 155072750

IUPAC(2aR,8bR)-8b-methyl-3-[methyl(3-methylbut-2-enyl)amino]-2,2a,3,4-tetrahydro-1H-cyclobuta[a]naphthalen-7-ol
SMILESCC(C)=CCN(C)C1Cc2ccc(O)cc2[C@]2(C)CC[C@@H]12
InChIInChI=1S/C19H27NO/c1-13(2)8-10-20(4)18-11-14-5-6-15(21)12-17(14)19(3)9-7-16(18)19/h5-6,8,12,16,18,21H,7,9-11H2,1-4H3/t16-,18?,19+/m0/s1
InChIKeyUNCDCNKORDLMBO-DDPXNHEPSA-N
MW285.43 g/mol
LogP3.88
Rot. Bonds3

About (2aR,8bR)-8b-methyl-3-[methyl(3-methylbut-2-enyl)amino]-2,2a,3,4-tetrahydro-1H-cyclobuta[a]naphthalen-7-ol

(2aR,8bR)-8b-methyl-3-[methyl(3-methylbut-2-enyl)amino]-2,2a,3,4-tetrahydro-1H-cyclobuta[a]naphthalen-7-ol (PubChem CID 155072750) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (2aR,8bR)-8b-methyl-3-[methyl(3-methylbut-2-enyl)amino]-2,2a,3,4-tetrahydro-1H-cyclobuta[a]naphthalen-7-ol.

Molecular Properties

Compound Name(2aR,8bR)-8b-methyl-3-[methyl(3-methylbut-2-enyl)amino]-2,2a,3,4-tetrahydro-1H-cyclobuta[a]naphthalen-7-ol
PubChem CID155072750
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(2aR,8bR)-8b-methyl-3-[methyl(3-methylbut-2-enyl)amino]-2,2a,3,4-tetrahydro-1H-cyclobuta[a]naphthalen-7-ol
SMILESCC(C)=CCN(C)C1Cc2ccc(O)cc2[C@]2(C)CC[C@@H]12
InChIInChI=1S/C19H27NO/c1-13(2)8-10-20(4)18-11-14-5-6-15(21)12-17(14)19(3)9-7-16(18)19/h5-6,8,12,16,18,21H,7,9-11H2,1-4H3/t16-,18?,19+/m0/s1
InChIKeyUNCDCNKORDLMBO-DDPXNHEPSA-N
XLogP3.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
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 (2aR,8bR)-8b-methyl-3-[methyl(3-methylbut-2-enyl)amino]-2,2a,3,4-tetrahydro-1H-cyclobuta[a]naphthalen-7-ol?
The IUPAC name of (2aR,8bR)-8b-methyl-3-[methyl(3-methylbut-2-enyl)amino]-2,2a,3,4-tetrahydro-1H-cyclobuta[a]naphthalen-7-ol (CID 155072750) is (2aR,8bR)-8b-methyl-3-[methyl(3-methylbut-2-enyl)amino]-2,2a,3,4-tetrahydro-1H-cyclobuta[a]naphthalen-7-ol.
What is the SMILES notation for (2aR,8bR)-8b-methyl-3-[methyl(3-methylbut-2-enyl)amino]-2,2a,3,4-tetrahydro-1H-cyclobuta[a]naphthalen-7-ol?
The canonical SMILES for (2aR,8bR)-8b-methyl-3-[methyl(3-methylbut-2-enyl)amino]-2,2a,3,4-tetrahydro-1H-cyclobuta[a]naphthalen-7-ol is CC(C)=CCN(C)C1Cc2ccc(O)cc2[C@]2(C)CC[C@@H]12.
What is the InChIKey of (2aR,8bR)-8b-methyl-3-[methyl(3-methylbut-2-enyl)amino]-2,2a,3,4-tetrahydro-1H-cyclobuta[a]naphthalen-7-ol?
The InChIKey is UNCDCNKORDLMBO-DDPXNHEPSA-N. The full InChI is InChI=1S/C19H27NO/c1-13(2)8-10-20(4)18-11-14-5-6-15(21)12-17(14)19(3)9-7-16(18)19/h5-6,8,12,16,18,21H,7,9-11H2,1-4H3/t16-,18?,19+/m0/s1.
What are the key properties of (2aR,8bR)-8b-methyl-3-[methyl(3-methylbut-2-enyl)amino]-2,2a,3,4-tetrahydro-1H-cyclobuta[a]naphthalen-7-ol?
(2aR,8bR)-8b-methyl-3-[methyl(3-methylbut-2-enyl)amino]-2,2a,3,4-tetrahydro-1H-cyclobuta[a]naphthalen-7-ol has a molecular weight of 285.43 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR,8bR)-8b-methyl-3-[methyl(3-methylbut-2-enyl)amino]-2,2a,3,4-tetrahydro-1H-cyclobuta[a]naphthalen-7-ol is sourced from PubChem (CID 155072750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).