[(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

C20H30O5 — CID 98642970

IUPAC[(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
SMILESCC(C)=C1C[C@@H]2[C@](C)(CC[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@]2(C)O)CC1=O
InChIInChI=1S/C20H30O5/c1-11(2)13-9-15-18(4,10-14(13)21)8-7-16(19(15,5)23)24-17(22)20(6)12(3)25-20/h12,15-16,23H,7-10H2,1-6H3/t12-,15-,16-,18-,19+,20+/m1/s1
InChIKeyCOBSHSDADSYWJI-GCBWZMQKSA-N
MW350.46 g/mol
LogP2.94
Rot. Bonds2

About [(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

[(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 (PubChem CID 98642970) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID98642970
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name[(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
SMILESCC(C)=C1C[C@@H]2[C@](C)(CC[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@]2(C)O)CC1=O
InChIInChI=1S/C20H30O5/c1-11(2)13-9-15-18(4,10-14(13)21)8-7-16(19(15,5)23)24-17(22)20(6)12(3)25-20/h12,15-16,23H,7-10H2,1-6H3/t12-,15-,16-,18-,19+,20+/m1/s1
InChIKeyCOBSHSDADSYWJI-GCBWZMQKSA-N
XLogP2.94
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)=C1C[C@@H]2[C@](C)(CC[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@]2(C)O)CC1=O.
What is the InChIKey of [(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?
The InChIKey is COBSHSDADSYWJI-GCBWZMQKSA-N. The full InChI is InChI=1S/C20H30O5/c1-11(2)13-9-15-18(4,10-14(13)21)8-7-16(19(15,5)23)24-17(22)20(6)12(3)25-20/h12,15-16,23H,7-10H2,1-6H3/t12-,15-,16-,18-,19+,20+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 350.46 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 98642970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).