methyl (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylate

C16H22O4 — CID 14544228

IUPACmethyl (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylate
SMILESCOC(=O)C1=C2CC(C)(C)C[C@H]2[C@H](O)[C@]2(C)C[C@]12C=O
InChIInChI=1S/C16H22O4/c1-14(2)5-9-10(6-14)12(18)15(3)7-16(15,8-17)11(9)13(19)20-4/h8,10,12,18H,5-7H2,1-4H3/t10-,12+,15+,16+/m1/s1
InChIKeyDFFUDJHJYIXSKR-LPGAHRBXSA-N
MW278.35 g/mol
LogP1.86
Rot. Bonds2

About methyl (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylate

methyl (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylate (PubChem CID 14544228) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylate
PubChem CID14544228
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylate
SMILESCOC(=O)C1=C2CC(C)(C)C[C@H]2[C@H](O)[C@]2(C)C[C@]12C=O
InChIInChI=1S/C16H22O4/c1-14(2)5-9-10(6-14)12(18)15(3)7-16(15,8-17)11(9)13(19)20-4/h8,10,12,18H,5-7H2,1-4H3/t10-,12+,15+,16+/m1/s1
InChIKeyDFFUDJHJYIXSKR-LPGAHRBXSA-N
XLogP1.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylate?
The IUPAC name of methyl (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylate (CID 14544228) is methyl (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylate.
What is the SMILES notation for methyl (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylate?
The canonical SMILES for methyl (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylate is COC(=O)C1=C2CC(C)(C)C[C@H]2[C@H](O)[C@]2(C)C[C@]12C=O.
What is the InChIKey of methyl (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylate?
The InChIKey is DFFUDJHJYIXSKR-LPGAHRBXSA-N. The full InChI is InChI=1S/C16H22O4/c1-14(2)5-9-10(6-14)12(18)15(3)7-16(15,8-17)11(9)13(19)20-4/h8,10,12,18H,5-7H2,1-4H3/t10-,12+,15+,16+/m1/s1.
What are the key properties of methyl (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylate?
methyl (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aR,5aR,6S,6aR)-1a-formyl-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-2-carboxylate is sourced from PubChem (CID 14544228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).