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

C15H24O3 — CID 85231214

IUPAC5,7-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one
SMILESCC1=C2C(=O)C(C(C)C)CCC2(C)C(O)CC1O
InChIInChI=1S/C15H24O3/c1-8(2)10-5-6-15(4)12(17)7-11(16)9(3)13(15)14(10)18/h8,10-12,16-17H,5-7H2,1-4H3
InChIKeyXMGSOQRMWQXOKH-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.07
Rot. Bonds1

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

5,7-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one (PubChem CID 85231214) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 5,7-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name5,7-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one
PubChem CID85231214
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name5,7-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one
SMILESCC1=C2C(=O)C(C(C)C)CCC2(C)C(O)CC1O
InChIInChI=1S/C15H24O3/c1-8(2)10-5-6-15(4)12(17)7-11(16)9(3)13(15)14(10)18/h8,10-12,16-17H,5-7H2,1-4H3
InChIKeyXMGSOQRMWQXOKH-UHFFFAOYSA-N
XLogP2.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one?
The IUPAC name of 5,7-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one (CID 85231214) is 5,7-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one.
What is the SMILES notation for 5,7-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one?
The canonical SMILES for 5,7-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one is CC1=C2C(=O)C(C(C)C)CCC2(C)C(O)CC1O.
What is the InChIKey of 5,7-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one?
The InChIKey is XMGSOQRMWQXOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-8(2)10-5-6-15(4)12(17)7-11(16)9(3)13(15)14(10)18/h8,10-12,16-17H,5-7H2,1-4H3.
What are the key properties of 5,7-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one?
5,7-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one has a molecular weight of 252.35 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one is sourced from PubChem (CID 85231214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).