7-(2-methoxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-diol

C16H30O3 — CID 146116117

IUPAC7-(2-methoxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-diol
SMILESCOC(C)(C)C1(O)CCC2(C)CCCC(C)(O)C2C1
InChIInChI=1S/C16H30O3/c1-13(2,19-5)16(18)10-9-14(3)7-6-8-15(4,17)12(14)11-16/h12,17-18H,6-11H2,1-5H3
InChIKeyXBBAAWRWXDFEBO-UHFFFAOYSA-N
MW270.41 g/mol
LogP2.88
Rot. Bonds2

About 7-(2-methoxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-diol

7-(2-methoxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-diol (PubChem CID 146116117) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 7-(2-methoxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-diol.

Molecular Properties

Compound Name7-(2-methoxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-diol
PubChem CID146116117
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name7-(2-methoxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-diol
SMILESCOC(C)(C)C1(O)CCC2(C)CCCC(C)(O)C2C1
InChIInChI=1S/C16H30O3/c1-13(2,19-5)16(18)10-9-14(3)7-6-8-15(4,17)12(14)11-16/h12,17-18H,6-11H2,1-5H3
InChIKeyXBBAAWRWXDFEBO-UHFFFAOYSA-N
XLogP2.88
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-diol?
The IUPAC name of 7-(2-methoxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-diol (CID 146116117) is 7-(2-methoxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-diol.
What is the SMILES notation for 7-(2-methoxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-diol?
The canonical SMILES for 7-(2-methoxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-diol is COC(C)(C)C1(O)CCC2(C)CCCC(C)(O)C2C1.
What is the InChIKey of 7-(2-methoxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-diol?
The InChIKey is XBBAAWRWXDFEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-13(2,19-5)16(18)10-9-14(3)7-6-8-15(4,17)12(14)11-16/h12,17-18H,6-11H2,1-5H3.
What are the key properties of 7-(2-methoxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-diol?
7-(2-methoxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-diol has a molecular weight of 270.41 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-diol is sourced from PubChem (CID 146116117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).