methyl 2-(1-acetyloxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydronaphthalen-1-yl)acetate

C18H28O4 — CID 5149454

IUPACmethyl 2-(1-acetyloxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydronaphthalen-1-yl)acetate
SMILESCOC(=O)CC1(OC(C)=O)C(C)=CCC2C1CCCC2(C)C
InChIInChI=1S/C18H28O4/c1-12-8-9-14-15(7-6-10-17(14,3)4)18(12,22-13(2)19)11-16(20)21-5/h8,14-15H,6-7,9-11H2,1-5H3
InChIKeyWOJRVIDXMFGORK-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.64
Rot. Bonds3

About methyl 2-(1-acetyloxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydronaphthalen-1-yl)acetate

methyl 2-(1-acetyloxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydronaphthalen-1-yl)acetate (PubChem CID 5149454) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl 2-(1-acetyloxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydronaphthalen-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1-acetyloxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydronaphthalen-1-yl)acetate
PubChem CID5149454
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namemethyl 2-(1-acetyloxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydronaphthalen-1-yl)acetate
SMILESCOC(=O)CC1(OC(C)=O)C(C)=CCC2C1CCCC2(C)C
InChIInChI=1S/C18H28O4/c1-12-8-9-14-15(7-6-10-17(14,3)4)18(12,22-13(2)19)11-16(20)21-5/h8,14-15H,6-7,9-11H2,1-5H3
InChIKeyWOJRVIDXMFGORK-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-acetyloxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydronaphthalen-1-yl)acetate?
The IUPAC name of methyl 2-(1-acetyloxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydronaphthalen-1-yl)acetate (CID 5149454) is methyl 2-(1-acetyloxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydronaphthalen-1-yl)acetate.
What is the SMILES notation for methyl 2-(1-acetyloxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydronaphthalen-1-yl)acetate?
The canonical SMILES for methyl 2-(1-acetyloxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydronaphthalen-1-yl)acetate is COC(=O)CC1(OC(C)=O)C(C)=CCC2C1CCCC2(C)C.
What is the InChIKey of methyl 2-(1-acetyloxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydronaphthalen-1-yl)acetate?
The InChIKey is WOJRVIDXMFGORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-12-8-9-14-15(7-6-10-17(14,3)4)18(12,22-13(2)19)11-16(20)21-5/h8,14-15H,6-7,9-11H2,1-5H3.
What are the key properties of methyl 2-(1-acetyloxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydronaphthalen-1-yl)acetate?
methyl 2-(1-acetyloxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydronaphthalen-1-yl)acetate has a molecular weight of 308.42 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-acetyloxy-2,5,5-trimethyl-4,4a,6,7,8,8a-hexahydronaphthalen-1-yl)acetate is sourced from PubChem (CID 5149454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).