methyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate

C16H24O4 — CID 101126590

IUPACmethyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate
SMILESCOC(=O)[C@@H]1[C@@]2(C)CCCC(C)(C)C2C(=O)C2O[C@@]21C
InChIInChI=1S/C16H24O4/c1-14(2)7-6-8-15(3)10(14)9(17)12-16(4,20-12)11(15)13(18)19-5/h10-12H,6-8H2,1-5H3/t10?,11-,12?,15+,16-/m1/s1
InChIKeyCRAQLIDWXSJZFN-OGIFJXGDSA-N
MW280.36 g/mol
LogP2.35
Rot. Bonds1

About methyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate

methyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate (PubChem CID 101126590) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate.

Molecular Properties

Compound Namemethyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate
PubChem CID101126590
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate
SMILESCOC(=O)[C@@H]1[C@@]2(C)CCCC(C)(C)C2C(=O)C2O[C@@]21C
InChIInChI=1S/C16H24O4/c1-14(2)7-6-8-15(3)10(14)9(17)12-16(4,20-12)11(15)13(18)19-5/h10-12H,6-8H2,1-5H3/t10?,11-,12?,15+,16-/m1/s1
InChIKeyCRAQLIDWXSJZFN-OGIFJXGDSA-N
XLogP2.35
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate with MolForge

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Related Compounds

methyl (1aS,2S,2aS,6aS,7R,7aR)-2-hydroxy-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene-7-carboxylate
CID 134872616
methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 11391111
methyl (1S,2S,8aR)-2-formyloxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 10779270
1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one
CID 534400
methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate
CID 22074103
methyl (1R,4'R,4aS,4bR,5'R,8aR,10aS)-4',5'-bis(hydroxymethyl)-4b,8,8,10a-tetramethylspiro[1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,2'-1,3-dioxolane]-1-carboxylate
CID 10928014
methyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate
CID 177482417
methyl (1S,2R,4aS,8aR)-2-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 101048562
(4aR,8aS)-4a,8,8-trimethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
CID 22843968
(3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one
CID 95565259
methyl 1-oxaspiro[2.3]hexane-2-carboxylate
CID 81251349
methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate
CID 163109245

Frequently Asked Questions

What is the IUPAC name of methyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate?
The IUPAC name of methyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate (CID 101126590) is methyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate.
What is the SMILES notation for methyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate?
The canonical SMILES for methyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate is COC(=O)[C@@H]1[C@@]2(C)CCCC(C)(C)C2C(=O)C2O[C@@]21C.
What is the InChIKey of methyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate?
The InChIKey is CRAQLIDWXSJZFN-OGIFJXGDSA-N. The full InChI is InChI=1S/C16H24O4/c1-14(2)7-6-8-15(3)10(14)9(17)12-16(4,20-12)11(15)13(18)19-5/h10-12H,6-8H2,1-5H3/t10?,11-,12?,15+,16-/m1/s1.
What are the key properties of methyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate?
methyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aS,7R,7aR)-3,3,6a,7a-tetramethyl-2-oxo-1a,2a,4,5,6,7-hexahydronaphtho[2,3-b]oxirene-7-carboxylate is sourced from PubChem (CID 101126590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).