(1S)-1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]ethanol;hydrochloride

C16H24ClNO3 — CID 67801232

IUPAC(1S)-1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]ethanol;hydrochloride
SMILESCOc1ccc([C@H](C)O)c2c1C[C@@H]1[C@@H](C2)OCCN1C.Cl
InChIInChI=1S/C16H23NO3.ClH/c1-10(18)11-4-5-15(19-3)13-8-14-16(9-12(11)13)20-7-6-17(14)2;/h4-5,10,14,16,18H,6-9H2,1-3H3;1H/t10-,14+,16+;/m0./s1
InChIKeyKNPAOPOKKCJKIR-XTIGFHRZSA-N
MW313.82 g/mol
LogP1.97
Rot. Bonds2

About (1S)-1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]ethanol;hydrochloride

(1S)-1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]ethanol;hydrochloride (PubChem CID 67801232) has the molecular formula C16H24ClNO3 and a molecular weight of 313.82 g/mol. Its IUPAC name is (1S)-1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]ethanol;hydrochloride
PubChem CID67801232
Molecular FormulaC16H24ClNO3
Molecular Weight313.82 g/mol
Exact Mass313.14
IUPAC Name(1S)-1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]ethanol;hydrochloride
SMILESCOc1ccc([C@H](C)O)c2c1C[C@@H]1[C@@H](C2)OCCN1C.Cl
InChIInChI=1S/C16H23NO3.ClH/c1-10(18)11-4-5-15(19-3)13-8-14-16(9-12(11)13)20-7-6-17(14)2;/h4-5,10,14,16,18H,6-9H2,1-3H3;1H/t10-,14+,16+;/m0./s1
InChIKeyKNPAOPOKKCJKIR-XTIGFHRZSA-N
XLogP1.97
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.82
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]ethanol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]ethanol;hydrochloride?
The IUPAC name of (1S)-1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]ethanol;hydrochloride (CID 67801232) is (1S)-1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]ethanol;hydrochloride.
What is the SMILES notation for (1S)-1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]ethanol;hydrochloride?
The canonical SMILES for (1S)-1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]ethanol;hydrochloride is COc1ccc([C@H](C)O)c2c1C[C@@H]1[C@@H](C2)OCCN1C.Cl.
What is the InChIKey of (1S)-1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]ethanol;hydrochloride?
The InChIKey is KNPAOPOKKCJKIR-XTIGFHRZSA-N. The full InChI is InChI=1S/C16H23NO3.ClH/c1-10(18)11-4-5-15(19-3)13-8-14-16(9-12(11)13)20-7-6-17(14)2;/h4-5,10,14,16,18H,6-9H2,1-3H3;1H/t10-,14+,16+;/m0./s1.
What are the key properties of (1S)-1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]ethanol;hydrochloride?
(1S)-1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]ethanol;hydrochloride has a molecular weight of 313.82 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4aR,10aR)-6-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-yl]ethanol;hydrochloride is sourced from PubChem (CID 67801232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).