5-(2-hydroxy-5,5-dimethylhexoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol

C18H28O4 — CID 76832054

IUPAC5-(2-hydroxy-5,5-dimethylhexoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol
SMILESCC(C)(C)CCC(O)COc1cccc2c1CC(O)C(O)C2
InChIInChI=1S/C18H28O4/c1-18(2,3)8-7-13(19)11-22-17-6-4-5-12-9-15(20)16(21)10-14(12)17/h4-6,13,15-16,19-21H,7-11H2,1-3H3
InChIKeyQRUUQEZQBKFDKW-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.07
Rot. Bonds5

About 5-(2-hydroxy-5,5-dimethylhexoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol

5-(2-hydroxy-5,5-dimethylhexoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol (PubChem CID 76832054) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 5-(2-hydroxy-5,5-dimethylhexoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol.

Molecular Properties

Compound Name5-(2-hydroxy-5,5-dimethylhexoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol
PubChem CID76832054
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name5-(2-hydroxy-5,5-dimethylhexoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol
SMILESCC(C)(C)CCC(O)COc1cccc2c1CC(O)C(O)C2
InChIInChI=1S/C18H28O4/c1-18(2,3)8-7-13(19)11-22-17-6-4-5-12-9-15(20)16(21)10-14(12)17/h4-6,13,15-16,19-21H,7-11H2,1-3H3
InChIKeyQRUUQEZQBKFDKW-UHFFFAOYSA-N
XLogP2.07
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl-[3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]-dimethylazanium
CID 90672709
5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 76973216
2-[[3-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxypropyl]amino]-2,4-dimethyl-4-nitrosoheptane-3,5-dione
CID 18710690
tert-butyl-[4-[(6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-hydroxybutan-2-yl]-dimethylazanium
CID 21299591
5-methoxy-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 123352888
(2S)-5,5-dimethyl-1-[(3-methyl-2H-indazol-4-yl)oxy]hexan-2-ol
CID 157288625
[(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
CID 95480102
5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 12849938
(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 90672691
8-[3-(tert-butylamino)-2-hydroxy-2-methylpropoxy]-3-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalen-2-ol
CID 21483956
8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol
CID 14839765
5-propan-2-yl-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 156687185

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-5,5-dimethylhexoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol?
The IUPAC name of 5-(2-hydroxy-5,5-dimethylhexoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol (CID 76832054) is 5-(2-hydroxy-5,5-dimethylhexoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol.
What is the SMILES notation for 5-(2-hydroxy-5,5-dimethylhexoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol?
The canonical SMILES for 5-(2-hydroxy-5,5-dimethylhexoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol is CC(C)(C)CCC(O)COc1cccc2c1CC(O)C(O)C2.
What is the InChIKey of 5-(2-hydroxy-5,5-dimethylhexoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol?
The InChIKey is QRUUQEZQBKFDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-18(2,3)8-7-13(19)11-22-17-6-4-5-12-9-15(20)16(21)10-14(12)17/h4-6,13,15-16,19-21H,7-11H2,1-3H3.
What are the key properties of 5-(2-hydroxy-5,5-dimethylhexoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol?
5-(2-hydroxy-5,5-dimethylhexoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol has a molecular weight of 308.42 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-5,5-dimethylhexoxy)-1,2,3,4-tetrahydronaphthalene-2,3-diol is sourced from PubChem (CID 76832054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).