tert-butyl (1S,4aR,9aR)-9a-hydroxy-4a-methyl-5-oxo-1,2,3,4,6,7,8,9-octahydrobenzo[7]annulene-1-carboxylate

C17H28O4 — CID 25258079

IUPACtert-butyl (1S,4aR,9aR)-9a-hydroxy-4a-methyl-5-oxo-1,2,3,4,6,7,8,9-octahydrobenzo[7]annulene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCC[C@@]2(C)C(=O)CCCC[C@@]12O
InChIInChI=1S/C17H28O4/c1-15(2,3)21-14(19)12-8-7-10-16(4)13(18)9-5-6-11-17(12,16)20/h12,20H,5-11H2,1-4H3/t12-,16+,17-/m1/s1
InChIKeyHCXBULMDAVQJLZ-OAUYIBNBSA-N
MW296.41 g/mol
LogP3.01
Rot. Bonds1

About tert-butyl (1S,4aR,9aR)-9a-hydroxy-4a-methyl-5-oxo-1,2,3,4,6,7,8,9-octahydrobenzo[7]annulene-1-carboxylate

tert-butyl (1S,4aR,9aR)-9a-hydroxy-4a-methyl-5-oxo-1,2,3,4,6,7,8,9-octahydrobenzo[7]annulene-1-carboxylate (PubChem CID 25258079) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is tert-butyl (1S,4aR,9aR)-9a-hydroxy-4a-methyl-5-oxo-1,2,3,4,6,7,8,9-octahydrobenzo[7]annulene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4aR,9aR)-9a-hydroxy-4a-methyl-5-oxo-1,2,3,4,6,7,8,9-octahydrobenzo[7]annulene-1-carboxylate
PubChem CID25258079
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Nametert-butyl (1S,4aR,9aR)-9a-hydroxy-4a-methyl-5-oxo-1,2,3,4,6,7,8,9-octahydrobenzo[7]annulene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCC[C@@]2(C)C(=O)CCCC[C@@]12O
InChIInChI=1S/C17H28O4/c1-15(2,3)21-14(19)12-8-7-10-16(4)13(18)9-5-6-11-17(12,16)20/h12,20H,5-11H2,1-4H3/t12-,16+,17-/m1/s1
InChIKeyHCXBULMDAVQJLZ-OAUYIBNBSA-N
XLogP3.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,4aR,9aR)-9a-hydroxy-4a-methyl-5-oxo-1,2,3,4,6,7,8,9-octahydrobenzo[7]annulene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4aR,9aR)-9a-hydroxy-4a-methyl-5-oxo-1,2,3,4,6,7,8,9-octahydrobenzo[7]annulene-1-carboxylate?
The IUPAC name of tert-butyl (1S,4aR,9aR)-9a-hydroxy-4a-methyl-5-oxo-1,2,3,4,6,7,8,9-octahydrobenzo[7]annulene-1-carboxylate (CID 25258079) is tert-butyl (1S,4aR,9aR)-9a-hydroxy-4a-methyl-5-oxo-1,2,3,4,6,7,8,9-octahydrobenzo[7]annulene-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,4aR,9aR)-9a-hydroxy-4a-methyl-5-oxo-1,2,3,4,6,7,8,9-octahydrobenzo[7]annulene-1-carboxylate?
The canonical SMILES for tert-butyl (1S,4aR,9aR)-9a-hydroxy-4a-methyl-5-oxo-1,2,3,4,6,7,8,9-octahydrobenzo[7]annulene-1-carboxylate is CC(C)(C)OC(=O)[C@H]1CCC[C@@]2(C)C(=O)CCCC[C@@]12O.
What is the InChIKey of tert-butyl (1S,4aR,9aR)-9a-hydroxy-4a-methyl-5-oxo-1,2,3,4,6,7,8,9-octahydrobenzo[7]annulene-1-carboxylate?
The InChIKey is HCXBULMDAVQJLZ-OAUYIBNBSA-N. The full InChI is InChI=1S/C17H28O4/c1-15(2,3)21-14(19)12-8-7-10-16(4)13(18)9-5-6-11-17(12,16)20/h12,20H,5-11H2,1-4H3/t12-,16+,17-/m1/s1.
What are the key properties of tert-butyl (1S,4aR,9aR)-9a-hydroxy-4a-methyl-5-oxo-1,2,3,4,6,7,8,9-octahydrobenzo[7]annulene-1-carboxylate?
tert-butyl (1S,4aR,9aR)-9a-hydroxy-4a-methyl-5-oxo-1,2,3,4,6,7,8,9-octahydrobenzo[7]annulene-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4aR,9aR)-9a-hydroxy-4a-methyl-5-oxo-1,2,3,4,6,7,8,9-octahydrobenzo[7]annulene-1-carboxylate is sourced from PubChem (CID 25258079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).