[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate

C20H28O4 — CID 163025629

IUPAC[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
SMILESCC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@@H]2C
InChIInChI=1S/C20H28O4/c1-11(2)15-10-19(5)12(3)17(8-7-14(19)9-16(15)21)23-18(22)20(6)13(4)24-20/h9,12-13,17H,7-8,10H2,1-6H3/t12-,13+,17+,19+,20-/m0/s1
InChIKeyYIBWHVLFXMVMLL-HZZAMGJNSA-N
MW332.44 g/mol
LogP3.75
Rot. Bonds2

About [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate

[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 163025629) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
PubChem CID163025629
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
SMILESCC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@@H]2C
InChIInChI=1S/C20H28O4/c1-11(2)15-10-19(5)12(3)17(8-7-14(19)9-16(15)21)23-18(22)20(6)13(4)24-20/h9,12-13,17H,7-8,10H2,1-6H3/t12-,13+,17+,19+,20-/m0/s1
InChIKeyYIBWHVLFXMVMLL-HZZAMGJNSA-N
XLogP3.75
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate with MolForge

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Related Compounds

3-Acetyl-13-deoxyphomenone
CID 60208854
NCGC00180384-03_C22H32O6_(1S,2R,4aR,8aR)-1-Acetoxy-7-isopropylidene-1,4a-dimethyl-6-oxodecahydro-2-naphthalenyl 2,3-dimethyl-2-oxiranecarboxylate
CID 14414238
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylbutanoate
CID 145974452
[(1R,2R,7R,8aR)-1,8a-dimethyl-7-[(2S)-2-methyloxiran-2-yl]-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 145966499
[(1R,2R,7S,8aR)-1,8a-dimethyl-7-[(2R)-2-methyloxiran-2-yl]-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 145972368
[(1R,2S,8S,8aS)-1-acetyl-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 45100731
(3S)-3-acetoxyeremophil-7(11),9(10)-dien-8-one
CID 102400871
NCGC00381004-01_C20H30O5_(1S,2R,4aR)-1-Hydroxy-7-isopropylidene-1,4a-dimethyl-6-oxodecahydro-2-naphthalenyl 2,3-dimethyl-2-oxiranecarboxylate
CID 23815419
(1-Acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 2,3-dimethyloxirane-2-carboxylate
CID 14414237
[(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 38358005
[(1S,2R,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 98642970
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] propanoate
CID 101849879

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate (CID 163025629) is [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate is CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@@H]2C.
What is the InChIKey of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is YIBWHVLFXMVMLL-HZZAMGJNSA-N. The full InChI is InChI=1S/C20H28O4/c1-11(2)15-10-19(5)12(3)17(8-7-14(19)9-16(15)21)23-18(22)20(6)13(4)24-20/h9,12-13,17H,7-8,10H2,1-6H3/t12-,13+,17+,19+,20-/m0/s1.
What are the key properties of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 163025629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).