2-[(3R,3aS,6S,7S,8R,8aR)-8-formyl-3,6,8-trimethyl-2-oxo-3a,4,5,6,7,8a-hexahydro-3H-cyclohepta[b]furan-7-yl]acetic acid

C15H22O5 — CID 163046366

IUPAC2-[(3R,3aS,6S,7S,8R,8aR)-8-formyl-3,6,8-trimethyl-2-oxo-3a,4,5,6,7,8a-hexahydro-3H-cyclohepta[b]furan-7-yl]acetic acid
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@@H]2C)[C@](C)(C=O)[C@H]1CC(=O)O
InChIInChI=1S/C15H22O5/c1-8-4-5-10-9(2)14(19)20-13(10)15(3,7-16)11(8)6-12(17)18/h7-11,13H,4-6H2,1-3H3,(H,17,18)/t8-,9+,10-,11-,13+,15+/m0/s1
InChIKeyZECPBXBUYRVNDP-MYBATQTQSA-N
MW282.34 g/mol
LogP1.89
Rot. Bonds3

About 2-[(3R,3aS,6S,7S,8R,8aR)-8-formyl-3,6,8-trimethyl-2-oxo-3a,4,5,6,7,8a-hexahydro-3H-cyclohepta[b]furan-7-yl]acetic acid

2-[(3R,3aS,6S,7S,8R,8aR)-8-formyl-3,6,8-trimethyl-2-oxo-3a,4,5,6,7,8a-hexahydro-3H-cyclohepta[b]furan-7-yl]acetic acid (PubChem CID 163046366) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[(3R,3aS,6S,7S,8R,8aR)-8-formyl-3,6,8-trimethyl-2-oxo-3a,4,5,6,7,8a-hexahydro-3H-cyclohepta[b]furan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,3aS,6S,7S,8R,8aR)-8-formyl-3,6,8-trimethyl-2-oxo-3a,4,5,6,7,8a-hexahydro-3H-cyclohepta[b]furan-7-yl]acetic acid
PubChem CID163046366
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name2-[(3R,3aS,6S,7S,8R,8aR)-8-formyl-3,6,8-trimethyl-2-oxo-3a,4,5,6,7,8a-hexahydro-3H-cyclohepta[b]furan-7-yl]acetic acid
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@@H]2C)[C@](C)(C=O)[C@H]1CC(=O)O
InChIInChI=1S/C15H22O5/c1-8-4-5-10-9(2)14(19)20-13(10)15(3,7-16)11(8)6-12(17)18/h7-11,13H,4-6H2,1-3H3,(H,17,18)/t8-,9+,10-,11-,13+,15+/m0/s1
InChIKeyZECPBXBUYRVNDP-MYBATQTQSA-N
XLogP1.89
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3R,3aS,6S,7S,8R,8aR)-8-formyl-3,6,8-trimethyl-2-oxo-3a,4,5,6,7,8a-hexahydro-3H-cyclohepta[b]furan-7-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aS,6S,7S,8R,8aR)-8-formyl-3,6,8-trimethyl-2-oxo-3a,4,5,6,7,8a-hexahydro-3H-cyclohepta[b]furan-7-yl]acetic acid?
The IUPAC name of 2-[(3R,3aS,6S,7S,8R,8aR)-8-formyl-3,6,8-trimethyl-2-oxo-3a,4,5,6,7,8a-hexahydro-3H-cyclohepta[b]furan-7-yl]acetic acid (CID 163046366) is 2-[(3R,3aS,6S,7S,8R,8aR)-8-formyl-3,6,8-trimethyl-2-oxo-3a,4,5,6,7,8a-hexahydro-3H-cyclohepta[b]furan-7-yl]acetic acid.
What is the SMILES notation for 2-[(3R,3aS,6S,7S,8R,8aR)-8-formyl-3,6,8-trimethyl-2-oxo-3a,4,5,6,7,8a-hexahydro-3H-cyclohepta[b]furan-7-yl]acetic acid?
The canonical SMILES for 2-[(3R,3aS,6S,7S,8R,8aR)-8-formyl-3,6,8-trimethyl-2-oxo-3a,4,5,6,7,8a-hexahydro-3H-cyclohepta[b]furan-7-yl]acetic acid is C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@@H]2C)[C@](C)(C=O)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,3aS,6S,7S,8R,8aR)-8-formyl-3,6,8-trimethyl-2-oxo-3a,4,5,6,7,8a-hexahydro-3H-cyclohepta[b]furan-7-yl]acetic acid?
The InChIKey is ZECPBXBUYRVNDP-MYBATQTQSA-N. The full InChI is InChI=1S/C15H22O5/c1-8-4-5-10-9(2)14(19)20-13(10)15(3,7-16)11(8)6-12(17)18/h7-11,13H,4-6H2,1-3H3,(H,17,18)/t8-,9+,10-,11-,13+,15+/m0/s1.
What are the key properties of 2-[(3R,3aS,6S,7S,8R,8aR)-8-formyl-3,6,8-trimethyl-2-oxo-3a,4,5,6,7,8a-hexahydro-3H-cyclohepta[b]furan-7-yl]acetic acid?
2-[(3R,3aS,6S,7S,8R,8aR)-8-formyl-3,6,8-trimethyl-2-oxo-3a,4,5,6,7,8a-hexahydro-3H-cyclohepta[b]furan-7-yl]acetic acid has a molecular weight of 282.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aS,6S,7S,8R,8aR)-8-formyl-3,6,8-trimethyl-2-oxo-3a,4,5,6,7,8a-hexahydro-3H-cyclohepta[b]furan-7-yl]acetic acid is sourced from PubChem (CID 163046366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).