(1S,4aR,8aR)-1-(hydroxymethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol

C11H20O2 — CID 10607560

IUPAC(1S,4aR,8aR)-1-(hydroxymethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
SMILESOC[C@H]1CCC[C@]2(O)CCCC[C@H]12
InChIInChI=1S/C11H20O2/c12-8-9-4-3-7-11(13)6-2-1-5-10(9)11/h9-10,12-13H,1-8H2/t9-,10-,11-/m1/s1
InChIKeyMXELXDWBUIQMGK-GMTAPVOTSA-N
MW184.28 g/mol
LogP1.70
Rot. Bonds1

About (1S,4aR,8aR)-1-(hydroxymethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol

(1S,4aR,8aR)-1-(hydroxymethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol (PubChem CID 10607560) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (1S,4aR,8aR)-1-(hydroxymethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol.

Molecular Properties

Compound Name(1S,4aR,8aR)-1-(hydroxymethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
PubChem CID10607560
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(1S,4aR,8aR)-1-(hydroxymethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
SMILESOC[C@H]1CCC[C@]2(O)CCCC[C@H]12
InChIInChI=1S/C11H20O2/c12-8-9-4-3-7-11(13)6-2-1-5-10(9)11/h9-10,12-13H,1-8H2/t9-,10-,11-/m1/s1
InChIKeyMXELXDWBUIQMGK-GMTAPVOTSA-N
XLogP1.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,8aR)-1-(hydroxymethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The IUPAC name of (1S,4aR,8aR)-1-(hydroxymethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol (CID 10607560) is (1S,4aR,8aR)-1-(hydroxymethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol.
What is the SMILES notation for (1S,4aR,8aR)-1-(hydroxymethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The canonical SMILES for (1S,4aR,8aR)-1-(hydroxymethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol is OC[C@H]1CCC[C@]2(O)CCCC[C@H]12.
What is the InChIKey of (1S,4aR,8aR)-1-(hydroxymethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The InChIKey is MXELXDWBUIQMGK-GMTAPVOTSA-N. The full InChI is InChI=1S/C11H20O2/c12-8-9-4-3-7-11(13)6-2-1-5-10(9)11/h9-10,12-13H,1-8H2/t9-,10-,11-/m1/s1.
What are the key properties of (1S,4aR,8aR)-1-(hydroxymethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
(1S,4aR,8aR)-1-(hydroxymethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol has a molecular weight of 184.28 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,8aR)-1-(hydroxymethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol is sourced from PubChem (CID 10607560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).