propan-2-yl (1S,4aS,6E,11aS)-7-formyl-1-methoxy-11-oxo-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-carboxylate

C18H24O6 — CID 132965799

IUPACpropan-2-yl (1S,4aS,6E,11aS)-7-formyl-1-methoxy-11-oxo-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-carboxylate
SMILESCO[C@H]1OC=C(C(=O)OC(C)C)[C@H]2C/C=C(/C=O)CCCC(=O)[C@H]12
InChIInChI=1S/C18H24O6/c1-11(2)24-17(21)14-10-23-18(22-3)16-13(14)8-7-12(9-19)5-4-6-15(16)20/h7,9-11,13,16,18H,4-6,8H2,1-3H3/b12-7+/t13-,16-,18+/m1/s1
InChIKeyVMSDEECJKFTTFS-HRGKGGDCSA-N
MW336.38 g/mol
LogP2.33
Rot. Bonds4

About propan-2-yl (1S,4aS,6E,11aS)-7-formyl-1-methoxy-11-oxo-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-carboxylate

propan-2-yl (1S,4aS,6E,11aS)-7-formyl-1-methoxy-11-oxo-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-carboxylate (PubChem CID 132965799) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is propan-2-yl (1S,4aS,6E,11aS)-7-formyl-1-methoxy-11-oxo-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S,4aS,6E,11aS)-7-formyl-1-methoxy-11-oxo-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-carboxylate
PubChem CID132965799
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Namepropan-2-yl (1S,4aS,6E,11aS)-7-formyl-1-methoxy-11-oxo-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-carboxylate
SMILESCO[C@H]1OC=C(C(=O)OC(C)C)[C@H]2C/C=C(/C=O)CCCC(=O)[C@H]12
InChIInChI=1S/C18H24O6/c1-11(2)24-17(21)14-10-23-18(22-3)16-13(14)8-7-12(9-19)5-4-6-15(16)20/h7,9-11,13,16,18H,4-6,8H2,1-3H3/b12-7+/t13-,16-,18+/m1/s1
InChIKeyVMSDEECJKFTTFS-HRGKGGDCSA-N
XLogP2.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S,4aS,6E,11aS)-7-formyl-1-methoxy-11-oxo-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-carboxylate?
The IUPAC name of propan-2-yl (1S,4aS,6E,11aS)-7-formyl-1-methoxy-11-oxo-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-carboxylate (CID 132965799) is propan-2-yl (1S,4aS,6E,11aS)-7-formyl-1-methoxy-11-oxo-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-carboxylate.
What is the SMILES notation for propan-2-yl (1S,4aS,6E,11aS)-7-formyl-1-methoxy-11-oxo-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-carboxylate?
The canonical SMILES for propan-2-yl (1S,4aS,6E,11aS)-7-formyl-1-methoxy-11-oxo-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-carboxylate is CO[C@H]1OC=C(C(=O)OC(C)C)[C@H]2C/C=C(/C=O)CCCC(=O)[C@H]12.
What is the InChIKey of propan-2-yl (1S,4aS,6E,11aS)-7-formyl-1-methoxy-11-oxo-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-carboxylate?
The InChIKey is VMSDEECJKFTTFS-HRGKGGDCSA-N. The full InChI is InChI=1S/C18H24O6/c1-11(2)24-17(21)14-10-23-18(22-3)16-13(14)8-7-12(9-19)5-4-6-15(16)20/h7,9-11,13,16,18H,4-6,8H2,1-3H3/b12-7+/t13-,16-,18+/m1/s1.
What are the key properties of propan-2-yl (1S,4aS,6E,11aS)-7-formyl-1-methoxy-11-oxo-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-carboxylate?
propan-2-yl (1S,4aS,6E,11aS)-7-formyl-1-methoxy-11-oxo-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-carboxylate has a molecular weight of 336.38 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1S,4aS,6E,11aS)-7-formyl-1-methoxy-11-oxo-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-carboxylate is sourced from PubChem (CID 132965799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).