sodium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-olate

C11H17NaO — CID 134889624

IUPACsodium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-olate
SMILESC[C@]12CC=C([O-])C[C@@H]1CCCC2.[Na+]
InChIInChI=1S/C11H18O.Na/c1-11-6-3-2-4-9(11)8-10(12)5-7-11;/h5,9,12H,2-4,6-8H2,1H3;/q;+1/p-1/t9-,11-;/m0./s1
InChIKeyAQSOXXCOXVEHNX-ROLPUNSJSA-M
MW188.25 g/mol
LogP-0.78
Rot. Bonds

About sodium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-olate

sodium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-olate (PubChem CID 134889624) has the molecular formula C11H17NaO and a molecular weight of 188.25 g/mol. Its IUPAC name is sodium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-olate.

Molecular Properties

Compound Namesodium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-olate
PubChem CID134889624
Molecular FormulaC11H17NaO
Molecular Weight188.25 g/mol
Exact Mass188.12
IUPAC Namesodium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-olate
SMILESC[C@]12CC=C([O-])C[C@@H]1CCCC2.[Na+]
InChIInChI=1S/C11H18O.Na/c1-11-6-3-2-4-9(11)8-10(12)5-7-11;/h5,9,12H,2-4,6-8H2,1H3;/q;+1/p-1/t9-,11-;/m0./s1
InChIKeyAQSOXXCOXVEHNX-ROLPUNSJSA-M
XLogP-0.78
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of sodium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-olate?
The IUPAC name of sodium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-olate (CID 134889624) is sodium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-olate.
What is the SMILES notation for sodium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-olate?
The canonical SMILES for sodium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-olate is C[C@]12CC=C([O-])C[C@@H]1CCCC2.[Na+].
What is the InChIKey of sodium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-olate?
The InChIKey is AQSOXXCOXVEHNX-ROLPUNSJSA-M. The full InChI is InChI=1S/C11H18O.Na/c1-11-6-3-2-4-9(11)8-10(12)5-7-11;/h5,9,12H,2-4,6-8H2,1H3;/q;+1/p-1/t9-,11-;/m0./s1.
What are the key properties of sodium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-olate?
sodium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-olate has a molecular weight of 188.25 g/mol, XLogP of -0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4aS,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-olate is sourced from PubChem (CID 134889624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).