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

C16H26O4 — CID 134872616

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)[C@@H]2O[C@]12C
InChIInChI=1S/C16H26O4/c1-14(2)7-6-8-15(3)10(14)9(17)12-16(4,20-12)11(15)13(18)19-5/h9-12,17H,6-8H2,1-5H3/t9-,10-,11+,12-,15-,16+/m0/s1
InChIKeyZKSLIRXYKAGUIS-QTVRJKKOSA-N
MW282.38 g/mol
LogP2.14
Rot. Bonds1

About 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

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 (PubChem CID 134872616) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID134872616
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)[C@@H]2O[C@]12C
InChIInChI=1S/C16H26O4/c1-14(2)7-6-8-15(3)10(14)9(17)12-16(4,20-12)11(15)13(18)19-5/h9-12,17H,6-8H2,1-5H3/t9-,10-,11+,12-,15-,16+/m0/s1
InChIKeyZKSLIRXYKAGUIS-QTVRJKKOSA-N
XLogP2.14
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
methyl (1S,2R,4aS,8aR)-2-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
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CID 10928014
(6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3,5,6,6a,8,9,10,10b-octahydro-2H-benzo[f]chromen-5-yl) acetate
CID 153379150
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methyl 1-oxaspiro[2.3]hexane-2-carboxylate
CID 81251349
cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 129362753
methyl (4aR,5R,6R,6aS,7S,11aS,11bR)-5-acetyloxy-6-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
CID 162961826
methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
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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
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 (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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)[C@@H]2O[C@]12C.
What is the InChIKey of 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?
The InChIKey is ZKSLIRXYKAGUIS-QTVRJKKOSA-N. The full InChI is InChI=1S/C16H26O4/c1-14(2)7-6-8-15(3)10(14)9(17)12-16(4,20-12)11(15)13(18)19-5/h9-12,17H,6-8H2,1-5H3/t9-,10-,11+,12-,15-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 282.38 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134872616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).