[(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

C22H32O6 — CID 38358005

IUPAC[(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
SMILESCC(=O)O[C@@]1(C)[C@@H]2CC(=C(C)C)C(=O)C[C@@]2(C)CC[C@H]1OC(=O)[C@@]1(C)O[C@@H]1C
InChIInChI=1S/C22H32O6/c1-12(2)15-10-17-20(5,11-16(15)24)9-8-18(22(17,7)28-14(4)23)26-19(25)21(6)13(3)27-21/h13,17-18H,8-11H2,1-7H3/t13-,17-,18-,20-,21+,22+/m1/s1
InChIKeyAPZBLWQCTHVAMR-AWJYEWCWSA-N
MW392.49 g/mol
LogP3.51
Rot. Bonds3

About [(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

[(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 (PubChem CID 38358005) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID38358005
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(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
SMILESCC(=O)O[C@@]1(C)[C@@H]2CC(=C(C)C)C(=O)C[C@@]2(C)CC[C@H]1OC(=O)[C@@]1(C)O[C@@H]1C
InChIInChI=1S/C22H32O6/c1-12(2)15-10-17-20(5,11-16(15)24)9-8-18(22(17,7)28-14(4)23)26-19(25)21(6)13(3)27-21/h13,17-18H,8-11H2,1-7H3/t13-,17-,18-,20-,21+,22+/m1/s1
InChIKeyAPZBLWQCTHVAMR-AWJYEWCWSA-N
XLogP3.51
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@]1(C)[C@@H]2CC(=C(C)C)C(=O)C[C@@]2(C)CC[C@H]1OC(=O)[C@@]1(C)O[C@@H]1C.
What is the InChIKey of [(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?
The InChIKey is APZBLWQCTHVAMR-AWJYEWCWSA-N. The full InChI is InChI=1S/C22H32O6/c1-12(2)15-10-17-20(5,11-16(15)24)9-8-18(22(17,7)28-14(4)23)26-19(25)21(6)13(3)27-21/h13,17-18H,8-11H2,1-7H3/t13-,17-,18-,20-,21+,22+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 392.49 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 38358005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).