[(1S,2S,4aR,10bR)-1-hydroxy-2,4-dimethyl-1,3,4a,5,6,10b-hexahydrobenzo[f]quinolin-2-yl]methyl acetate

C18H25NO3 — CID 171988801

IUPAC[(1S,2S,4aR,10bR)-1-hydroxy-2,4-dimethyl-1,3,4a,5,6,10b-hexahydrobenzo[f]quinolin-2-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CN(C)[C@@H]2CCc3ccccc3[C@H]2[C@@H]1O
InChIInChI=1S/C18H25NO3/c1-12(20)22-11-18(2)10-19(3)15-9-8-13-6-4-5-7-14(13)16(15)17(18)21/h4-7,15-17,21H,8-11H2,1-3H3/t15-,16-,17+,18+/m1/s1
InChIKeyIMNWUKMJZHGJJN-BDXSIMOUSA-N
MW303.40 g/mol
LogP1.96
Rot. Bonds2

About [(1S,2S,4aR,10bR)-1-hydroxy-2,4-dimethyl-1,3,4a,5,6,10b-hexahydrobenzo[f]quinolin-2-yl]methyl acetate

[(1S,2S,4aR,10bR)-1-hydroxy-2,4-dimethyl-1,3,4a,5,6,10b-hexahydrobenzo[f]quinolin-2-yl]methyl acetate (PubChem CID 171988801) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [(1S,2S,4aR,10bR)-1-hydroxy-2,4-dimethyl-1,3,4a,5,6,10b-hexahydrobenzo[f]quinolin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,4aR,10bR)-1-hydroxy-2,4-dimethyl-1,3,4a,5,6,10b-hexahydrobenzo[f]quinolin-2-yl]methyl acetate
PubChem CID171988801
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[(1S,2S,4aR,10bR)-1-hydroxy-2,4-dimethyl-1,3,4a,5,6,10b-hexahydrobenzo[f]quinolin-2-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CN(C)[C@@H]2CCc3ccccc3[C@H]2[C@@H]1O
InChIInChI=1S/C18H25NO3/c1-12(20)22-11-18(2)10-19(3)15-9-8-13-6-4-5-7-14(13)16(15)17(18)21/h4-7,15-17,21H,8-11H2,1-3H3/t15-,16-,17+,18+/m1/s1
InChIKeyIMNWUKMJZHGJJN-BDXSIMOUSA-N
XLogP1.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aR,10bR)-1-hydroxy-2,4-dimethyl-1,3,4a,5,6,10b-hexahydrobenzo[f]quinolin-2-yl]methyl acetate?
The IUPAC name of [(1S,2S,4aR,10bR)-1-hydroxy-2,4-dimethyl-1,3,4a,5,6,10b-hexahydrobenzo[f]quinolin-2-yl]methyl acetate (CID 171988801) is [(1S,2S,4aR,10bR)-1-hydroxy-2,4-dimethyl-1,3,4a,5,6,10b-hexahydrobenzo[f]quinolin-2-yl]methyl acetate.
What is the SMILES notation for [(1S,2S,4aR,10bR)-1-hydroxy-2,4-dimethyl-1,3,4a,5,6,10b-hexahydrobenzo[f]quinolin-2-yl]methyl acetate?
The canonical SMILES for [(1S,2S,4aR,10bR)-1-hydroxy-2,4-dimethyl-1,3,4a,5,6,10b-hexahydrobenzo[f]quinolin-2-yl]methyl acetate is CC(=O)OC[C@]1(C)CN(C)[C@@H]2CCc3ccccc3[C@H]2[C@@H]1O.
What is the InChIKey of [(1S,2S,4aR,10bR)-1-hydroxy-2,4-dimethyl-1,3,4a,5,6,10b-hexahydrobenzo[f]quinolin-2-yl]methyl acetate?
The InChIKey is IMNWUKMJZHGJJN-BDXSIMOUSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12(20)22-11-18(2)10-19(3)15-9-8-13-6-4-5-7-14(13)16(15)17(18)21/h4-7,15-17,21H,8-11H2,1-3H3/t15-,16-,17+,18+/m1/s1.
What are the key properties of [(1S,2S,4aR,10bR)-1-hydroxy-2,4-dimethyl-1,3,4a,5,6,10b-hexahydrobenzo[f]quinolin-2-yl]methyl acetate?
[(1S,2S,4aR,10bR)-1-hydroxy-2,4-dimethyl-1,3,4a,5,6,10b-hexahydrobenzo[f]quinolin-2-yl]methyl acetate has a molecular weight of 303.40 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aR,10bR)-1-hydroxy-2,4-dimethyl-1,3,4a,5,6,10b-hexahydrobenzo[f]quinolin-2-yl]methyl acetate is sourced from PubChem (CID 171988801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).