methyl 2-(1-acetyloxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate

C19H30O4 — CID 15761872

IUPACmethyl 2-(1-acetyloxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate
SMILESCOC(=O)CC1(OC(C)=O)C(C)=CCC2C(C)(C)CCCC21C
InChIInChI=1S/C19H30O4/c1-13-8-9-15-17(3,4)10-7-11-18(15,5)19(13,23-14(2)20)12-16(21)22-6/h8,15H,7,9-12H2,1-6H3
InChIKeyPFTSAHXQWQLCEN-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.03
Rot. Bonds3

About methyl 2-(1-acetyloxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate

methyl 2-(1-acetyloxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate (PubChem CID 15761872) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is methyl 2-(1-acetyloxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1-acetyloxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate
PubChem CID15761872
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Namemethyl 2-(1-acetyloxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate
SMILESCOC(=O)CC1(OC(C)=O)C(C)=CCC2C(C)(C)CCCC21C
InChIInChI=1S/C19H30O4/c1-13-8-9-15-17(3,4)10-7-11-18(15,5)19(13,23-14(2)20)12-16(21)22-6/h8,15H,7,9-12H2,1-6H3
InChIKeyPFTSAHXQWQLCEN-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(1-acetyloxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-acetyloxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate?
The IUPAC name of methyl 2-(1-acetyloxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate (CID 15761872) is methyl 2-(1-acetyloxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate.
What is the SMILES notation for methyl 2-(1-acetyloxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate?
The canonical SMILES for methyl 2-(1-acetyloxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate is COC(=O)CC1(OC(C)=O)C(C)=CCC2C(C)(C)CCCC21C.
What is the InChIKey of methyl 2-(1-acetyloxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate?
The InChIKey is PFTSAHXQWQLCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-13-8-9-15-17(3,4)10-7-11-18(15,5)19(13,23-14(2)20)12-16(21)22-6/h8,15H,7,9-12H2,1-6H3.
What are the key properties of methyl 2-(1-acetyloxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate?
methyl 2-(1-acetyloxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate has a molecular weight of 322.45 g/mol, XLogP of 4.03, 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-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)acetate is sourced from PubChem (CID 15761872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).