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

C18H28O4 — CID 162859538

IUPAC4-hydroxy-1,4a-dimethyl-7-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2CC(C3(C)COC(C)(C)O3)CCC2(C)C(O)CC1=O
InChIInChI=1S/C18H28O4/c1-11-13-8-12(18(5)10-21-16(2,3)22-18)6-7-17(13,4)15(20)9-14(11)19/h12,15,20H,6-10H2,1-5H3
InChIKeyUDVZEUVTUNRMGI-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.98
Rot. Bonds1

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

4-hydroxy-1,4a-dimethyl-7-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 162859538) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 4-hydroxy-1,4a-dimethyl-7-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name4-hydroxy-1,4a-dimethyl-7-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID162859538
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name4-hydroxy-1,4a-dimethyl-7-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2CC(C3(C)COC(C)(C)O3)CCC2(C)C(O)CC1=O
InChIInChI=1S/C18H28O4/c1-11-13-8-12(18(5)10-21-16(2,3)22-18)6-7-17(13,4)15(20)9-14(11)19/h12,15,20H,6-10H2,1-5H3
InChIKeyUDVZEUVTUNRMGI-UHFFFAOYSA-N
XLogP2.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,4a-dimethyl-7-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 4-hydroxy-1,4a-dimethyl-7-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 162859538) is 4-hydroxy-1,4a-dimethyl-7-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 4-hydroxy-1,4a-dimethyl-7-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 4-hydroxy-1,4a-dimethyl-7-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC1=C2CC(C3(C)COC(C)(C)O3)CCC2(C)C(O)CC1=O.
What is the InChIKey of 4-hydroxy-1,4a-dimethyl-7-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is UDVZEUVTUNRMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-11-13-8-12(18(5)10-21-16(2,3)22-18)6-7-17(13,4)15(20)9-14(11)19/h12,15,20H,6-10H2,1-5H3.
What are the key properties of 4-hydroxy-1,4a-dimethyl-7-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
4-hydroxy-1,4a-dimethyl-7-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 308.42 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,4a-dimethyl-7-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 162859538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).