7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C15H24O3 — CID 73195069

IUPAC7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2CC(C(C)(O)CO)CCC2(C)CCC1=O
InChIInChI=1S/C15H24O3/c1-10-12-8-11(15(3,18)9-16)4-6-14(12,2)7-5-13(10)17/h11,16,18H,4-9H2,1-3H3
InChIKeyPCAGALHLORFJSI-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.22
Rot. Bonds2

About 7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 73195069) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID73195069
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2CC(C(C)(O)CO)CCC2(C)CCC1=O
InChIInChI=1S/C15H24O3/c1-10-12-8-11(15(3,18)9-16)4-6-14(12,2)7-5-13(10)17/h11,16,18H,4-9H2,1-3H3
InChIKeyPCAGALHLORFJSI-UHFFFAOYSA-N
XLogP2.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 73195069) is 7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC1=C2CC(C(C)(O)CO)CCC2(C)CCC1=O.
What is the InChIKey of 7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is PCAGALHLORFJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-10-12-8-11(15(3,18)9-16)4-6-14(12,2)7-5-13(10)17/h11,16,18H,4-9H2,1-3H3.
What are the key properties of 7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 73195069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).