(1-methoxy-1-oxopropan-2-yl) 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate

C19H28O5 — CID 135035191

IUPAC(1-methoxy-1-oxopropan-2-yl) 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate
SMILESCOC(=O)C(C)OC(=O)CC(=O)[C@]1(C)[C@H](C)C=C[C@@H]2CCCC[C@H]21
InChIInChI=1S/C19H28O5/c1-12-9-10-14-7-5-6-8-15(14)19(12,3)16(20)11-17(21)24-13(2)18(22)23-4/h9-10,12-15H,5-8,11H2,1-4H3/t12-,13?,14+,15-,19-/m1/s1
InChIKeyAVVLCUNMBAYTAS-NBLWIYHLSA-N
MW336.43 g/mol
LogP3.07
Rot. Bonds5

About (1-methoxy-1-oxopropan-2-yl) 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate

(1-methoxy-1-oxopropan-2-yl) 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate (PubChem CID 135035191) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (1-methoxy-1-oxopropan-2-yl) 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Name(1-methoxy-1-oxopropan-2-yl) 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate
PubChem CID135035191
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(1-methoxy-1-oxopropan-2-yl) 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate
SMILESCOC(=O)C(C)OC(=O)CC(=O)[C@]1(C)[C@H](C)C=C[C@@H]2CCCC[C@H]21
InChIInChI=1S/C19H28O5/c1-12-9-10-14-7-5-6-8-15(14)19(12,3)16(20)11-17(21)24-13(2)18(22)23-4/h9-10,12-15H,5-8,11H2,1-4H3/t12-,13?,14+,15-,19-/m1/s1
InChIKeyAVVLCUNMBAYTAS-NBLWIYHLSA-N
XLogP3.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-oxopropan-2-yl) 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate?
The IUPAC name of (1-methoxy-1-oxopropan-2-yl) 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate (CID 135035191) is (1-methoxy-1-oxopropan-2-yl) 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate.
What is the SMILES notation for (1-methoxy-1-oxopropan-2-yl) 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate?
The canonical SMILES for (1-methoxy-1-oxopropan-2-yl) 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate is COC(=O)C(C)OC(=O)CC(=O)[C@]1(C)[C@H](C)C=C[C@@H]2CCCC[C@H]21.
What is the InChIKey of (1-methoxy-1-oxopropan-2-yl) 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate?
The InChIKey is AVVLCUNMBAYTAS-NBLWIYHLSA-N. The full InChI is InChI=1S/C19H28O5/c1-12-9-10-14-7-5-6-8-15(14)19(12,3)16(20)11-17(21)24-13(2)18(22)23-4/h9-10,12-15H,5-8,11H2,1-4H3/t12-,13?,14+,15-,19-/m1/s1.
What are the key properties of (1-methoxy-1-oxopropan-2-yl) 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate?
(1-methoxy-1-oxopropan-2-yl) 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate has a molecular weight of 336.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1-oxopropan-2-yl) 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-oxopropanoate is sourced from PubChem (CID 135035191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).