[6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate

C26H42O6 — CID 163034872

IUPAC[6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate
SMILESCCC(C)CC(C)CC(O)(CO)C(=O)OC1CCC(C)C2(C)C=C(C(C)CO)C(=O)C=C12
InChIInChI=1S/C26H42O6/c1-7-16(2)10-17(3)12-26(31,15-28)24(30)32-23-9-8-19(5)25(6)13-20(18(4)14-27)22(29)11-21(23)25/h11,13,16-19,23,27-28,31H,7-10,12,14-15H2,1-6H3
InChIKeyBGVIFZCMSUQDTG-UHFFFAOYSA-N
MW450.62 g/mol
LogP3.58
Rot. Bonds10

About [6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate

[6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate (PubChem CID 163034872) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is [6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate.

Molecular Properties

Compound Name[6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate
PubChem CID163034872
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name[6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate
SMILESCCC(C)CC(C)CC(O)(CO)C(=O)OC1CCC(C)C2(C)C=C(C(C)CO)C(=O)C=C12
InChIInChI=1S/C26H42O6/c1-7-16(2)10-17(3)12-26(31,15-28)24(30)32-23-9-8-19(5)25(6)13-20(18(4)14-27)22(29)11-21(23)25/h11,13,16-19,23,27-28,31H,7-10,12,14-15H2,1-6H3
InChIKeyBGVIFZCMSUQDTG-UHFFFAOYSA-N
XLogP3.58
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate?
The IUPAC name of [6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate (CID 163034872) is [6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate.
What is the SMILES notation for [6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate?
The canonical SMILES for [6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate is CCC(C)CC(C)CC(O)(CO)C(=O)OC1CCC(C)C2(C)C=C(C(C)CO)C(=O)C=C12.
What is the InChIKey of [6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate?
The InChIKey is BGVIFZCMSUQDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O6/c1-7-16(2)10-17(3)12-26(31,15-28)24(30)32-23-9-8-19(5)25(6)13-20(18(4)14-27)22(29)11-21(23)25/h11,13,16-19,23,27-28,31H,7-10,12,14-15H2,1-6H3.
What are the key properties of [6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate?
[6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate has a molecular weight of 450.62 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate is sourced from PubChem (CID 163034872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).