[(2S)-2-[(1S,4R,4aS)-4-methyl-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]-6-methyl-4-oxohept-5-en-3-yl] acetate

C22H32O3 — CID 25016151

IUPAC[(2S)-2-[(1S,4R,4aS)-4-methyl-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]-6-methyl-4-oxohept-5-en-3-yl] acetate
SMILESC=C1C=C2[C@@H](CC1)[C@H](C)CC[C@H]2[C@H](C)C(OC(C)=O)C(=O)C=C(C)C
InChIInChI=1S/C22H32O3/c1-13(2)11-21(24)22(25-17(6)23)16(5)19-10-8-15(4)18-9-7-14(3)12-20(18)19/h11-12,15-16,18-19,22H,3,7-10H2,1-2,4-6H3/t15-,16+,18+,19+,22?/m1/s1
InChIKeyALKQOCXLHHKOJQ-CPDLSWESSA-N
MW344.50 g/mol
LogP5.03
Rot. Bonds5

About [(2S)-2-[(1S,4R,4aS)-4-methyl-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]-6-methyl-4-oxohept-5-en-3-yl] acetate

[(2S)-2-[(1S,4R,4aS)-4-methyl-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]-6-methyl-4-oxohept-5-en-3-yl] acetate (PubChem CID 25016151) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(2S)-2-[(1S,4R,4aS)-4-methyl-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]-6-methyl-4-oxohept-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(1S,4R,4aS)-4-methyl-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]-6-methyl-4-oxohept-5-en-3-yl] acetate
PubChem CID25016151
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(2S)-2-[(1S,4R,4aS)-4-methyl-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]-6-methyl-4-oxohept-5-en-3-yl] acetate
SMILESC=C1C=C2[C@@H](CC1)[C@H](C)CC[C@H]2[C@H](C)C(OC(C)=O)C(=O)C=C(C)C
InChIInChI=1S/C22H32O3/c1-13(2)11-21(24)22(25-17(6)23)16(5)19-10-8-15(4)18-9-7-14(3)12-20(18)19/h11-12,15-16,18-19,22H,3,7-10H2,1-2,4-6H3/t15-,16+,18+,19+,22?/m1/s1
InChIKeyALKQOCXLHHKOJQ-CPDLSWESSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-2-[(1S,4R,4aS)-4-methyl-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]-6-methyl-4-oxohept-5-en-3-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 [(2S)-2-[(1S,4R,4aS)-4-methyl-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]-6-methyl-4-oxohept-5-en-3-yl] acetate?
The IUPAC name of [(2S)-2-[(1S,4R,4aS)-4-methyl-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]-6-methyl-4-oxohept-5-en-3-yl] acetate (CID 25016151) is [(2S)-2-[(1S,4R,4aS)-4-methyl-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]-6-methyl-4-oxohept-5-en-3-yl] acetate.
What is the SMILES notation for [(2S)-2-[(1S,4R,4aS)-4-methyl-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]-6-methyl-4-oxohept-5-en-3-yl] acetate?
The canonical SMILES for [(2S)-2-[(1S,4R,4aS)-4-methyl-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]-6-methyl-4-oxohept-5-en-3-yl] acetate is C=C1C=C2[C@@H](CC1)[C@H](C)CC[C@H]2[C@H](C)C(OC(C)=O)C(=O)C=C(C)C.
What is the InChIKey of [(2S)-2-[(1S,4R,4aS)-4-methyl-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]-6-methyl-4-oxohept-5-en-3-yl] acetate?
The InChIKey is ALKQOCXLHHKOJQ-CPDLSWESSA-N. The full InChI is InChI=1S/C22H32O3/c1-13(2)11-21(24)22(25-17(6)23)16(5)19-10-8-15(4)18-9-7-14(3)12-20(18)19/h11-12,15-16,18-19,22H,3,7-10H2,1-2,4-6H3/t15-,16+,18+,19+,22?/m1/s1.
What are the key properties of [(2S)-2-[(1S,4R,4aS)-4-methyl-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]-6-methyl-4-oxohept-5-en-3-yl] acetate?
[(2S)-2-[(1S,4R,4aS)-4-methyl-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]-6-methyl-4-oxohept-5-en-3-yl] acetate has a molecular weight of 344.50 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S,4R,4aS)-4-methyl-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalen-1-yl]-6-methyl-4-oxohept-5-en-3-yl] acetate is sourced from PubChem (CID 25016151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).