5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one

C14H22O3 — CID 78381802

IUPAC5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one
SMILESCC(C)C1CCC(=O)C2=C1C(O)C(C)(O)CC2
InChIInChI=1S/C14H22O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h8-9,13,16-17H,4-7H2,1-3H3
InChIKeySZSSWPDHIZIMCT-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.82
Rot. Bonds1

About 5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one

5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one (PubChem CID 78381802) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one
PubChem CID78381802
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one
SMILESCC(C)C1CCC(=O)C2=C1C(O)C(C)(O)CC2
InChIInChI=1S/C14H22O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h8-9,13,16-17H,4-7H2,1-3H3
InChIKeySZSSWPDHIZIMCT-UHFFFAOYSA-N
XLogP1.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one?
The IUPAC name of 5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one (CID 78381802) is 5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one.
What is the SMILES notation for 5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one?
The canonical SMILES for 5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one is CC(C)C1CCC(=O)C2=C1C(O)C(C)(O)CC2.
What is the InChIKey of 5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one?
The InChIKey is SZSSWPDHIZIMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h8-9,13,16-17H,4-7H2,1-3H3.
What are the key properties of 5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one?
5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one has a molecular weight of 238.33 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one is sourced from PubChem (CID 78381802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).