(4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2-methylprop-2-enoic acid;rhenium

C18H27O6Re- — CID 59356258

IUPAC(4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2-methylprop-2-enoic acid;rhenium
SMILESC=C(C)C(=O)O.O=C(OCC1C[CH-]C(O)CC1)C1CCC2OC2C1.[Re]
InChIInChI=1S/C14H21O4.C4H6O2.Re/c15-11-4-1-9(2-5-11)8-17-14(16)10-3-6-12-13(7-10)18-12;1-3(2)4(5)6;/h4,9-13,15H,1-3,5-8H2;1H2,2H3,(H,5,6);/q-1;;
InChIKeyWKSQSJLBTICQQE-UHFFFAOYSA-N
MW525.62 g/mol
LogP2.11
Rot. Bonds4

About (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2-methylprop-2-enoic acid;rhenium

(4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2-methylprop-2-enoic acid;rhenium (PubChem CID 59356258) has the molecular formula C18H27O6Re- and a molecular weight of 525.62 g/mol. Its IUPAC name is (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2-methylprop-2-enoic acid;rhenium.

Molecular Properties

Compound Name(4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2-methylprop-2-enoic acid;rhenium
PubChem CID59356258
Molecular FormulaC18H27O6Re-
Molecular Weight525.62 g/mol
Exact Mass526.14
IUPAC Name(4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2-methylprop-2-enoic acid;rhenium
SMILESC=C(C)C(=O)O.O=C(OCC1C[CH-]C(O)CC1)C1CCC2OC2C1.[Re]
InChIInChI=1S/C14H21O4.C4H6O2.Re/c15-11-4-1-9(2-5-11)8-17-14(16)10-3-6-12-13(7-10)18-12;1-3(2)4(5)6;/h4,9-13,15H,1-3,5-8H2;1H2,2H3,(H,5,6);/q-1;;
InChIKeyWKSQSJLBTICQQE-UHFFFAOYSA-N
XLogP2.11
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2-methylprop-2-enoic acid;rhenium?
The IUPAC name of (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2-methylprop-2-enoic acid;rhenium (CID 59356258) is (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2-methylprop-2-enoic acid;rhenium.
What is the SMILES notation for (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2-methylprop-2-enoic acid;rhenium?
The canonical SMILES for (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2-methylprop-2-enoic acid;rhenium is C=C(C)C(=O)O.O=C(OCC1C[CH-]C(O)CC1)C1CCC2OC2C1.[Re].
What is the InChIKey of (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2-methylprop-2-enoic acid;rhenium?
The InChIKey is WKSQSJLBTICQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O4.C4H6O2.Re/c15-11-4-1-9(2-5-11)8-17-14(16)10-3-6-12-13(7-10)18-12;1-3(2)4(5)6;/h4,9-13,15H,1-3,5-8H2;1H2,2H3,(H,5,6);/q-1;;.
What are the key properties of (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2-methylprop-2-enoic acid;rhenium?
(4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2-methylprop-2-enoic acid;rhenium has a molecular weight of 525.62 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2-methylprop-2-enoic acid;rhenium is sourced from PubChem (CID 59356258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).