oxan-2-yl 5-hydroxy-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

C17H24O6 — CID 18724147

IUPACoxan-2-yl 5-hydroxy-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(C)C(=O)OC1C(O)C2CC(C(=O)OC3CCCCO3)C1C2
InChIInChI=1S/C17H24O6/c1-9(2)16(19)23-15-11-7-10(14(15)18)8-12(11)17(20)22-13-5-3-4-6-21-13/h10-15,18H,1,3-8H2,2H3
InChIKeyDCTCDUVUNRBSEZ-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.56
Rot. Bonds4

About oxan-2-yl 5-hydroxy-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

oxan-2-yl 5-hydroxy-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18724147) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is oxan-2-yl 5-hydroxy-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameoxan-2-yl 5-hydroxy-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18724147
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Nameoxan-2-yl 5-hydroxy-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C(C)C(=O)OC1C(O)C2CC(C(=O)OC3CCCCO3)C1C2
InChIInChI=1S/C17H24O6/c1-9(2)16(19)23-15-11-7-10(14(15)18)8-12(11)17(20)22-13-5-3-4-6-21-13/h10-15,18H,1,3-8H2,2H3
InChIKeyDCTCDUVUNRBSEZ-UHFFFAOYSA-N
XLogP1.56
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 5-hydroxy-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of oxan-2-yl 5-hydroxy-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (CID 18724147) is oxan-2-yl 5-hydroxy-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for oxan-2-yl 5-hydroxy-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for oxan-2-yl 5-hydroxy-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is C=C(C)C(=O)OC1C(O)C2CC(C(=O)OC3CCCCO3)C1C2.
What is the InChIKey of oxan-2-yl 5-hydroxy-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DCTCDUVUNRBSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-9(2)16(19)23-15-11-7-10(14(15)18)8-12(11)17(20)22-13-5-3-4-6-21-13/h10-15,18H,1,3-8H2,2H3.
What are the key properties of oxan-2-yl 5-hydroxy-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
oxan-2-yl 5-hydroxy-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 324.37 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 5-hydroxy-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18724147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).