[(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate

C22H32O3 — CID 10947933

IUPAC[(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate
SMILESCC(=O)O[C@@H](C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)c1ccoc1
InChIInChI=1S/C22H32O3/c1-15-7-8-20-21(3,4)10-6-11-22(20,5)18(15)13-19(25-16(2)23)17-9-12-24-14-17/h7,9,12,14,18-20H,6,8,10-11,13H2,1-5H3/t18-,19-,20-,22+/m0/s1
InChIKeyJQPHEXBZJLFBIP-BPBCIEFSSA-N
MW344.50 g/mol
LogP6.07
Rot. Bonds4

About [(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate

[(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate (PubChem CID 10947933) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate.

Molecular Properties

Compound Name[(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate
PubChem CID10947933
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate
SMILESCC(=O)O[C@@H](C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)c1ccoc1
InChIInChI=1S/C22H32O3/c1-15-7-8-20-21(3,4)10-6-11-22(20,5)18(15)13-19(25-16(2)23)17-9-12-24-14-17/h7,9,12,14,18-20H,6,8,10-11,13H2,1-5H3/t18-,19-,20-,22+/m0/s1
InChIKeyJQPHEXBZJLFBIP-BPBCIEFSSA-N
XLogP6.07
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] 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 [(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate?
The IUPAC name of [(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate (CID 10947933) is [(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate.
What is the SMILES notation for [(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate?
The canonical SMILES for [(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate is CC(=O)O[C@@H](C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)c1ccoc1.
What is the InChIKey of [(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate?
The InChIKey is JQPHEXBZJLFBIP-BPBCIEFSSA-N. The full InChI is InChI=1S/C22H32O3/c1-15-7-8-20-21(3,4)10-6-11-22(20,5)18(15)13-19(25-16(2)23)17-9-12-24-14-17/h7,9,12,14,18-20H,6,8,10-11,13H2,1-5H3/t18-,19-,20-,22+/m0/s1.
What are the key properties of [(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate?
[(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate has a molecular weight of 344.50 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate is sourced from PubChem (CID 10947933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).