(2E,6E)-2,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]cyclohexan-1-one

C18H18O5 — CID 148942283

IUPAC(2E,6E)-2,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc(CO)o2)CCC/C1=C\c1ccc(CO)o1
InChIInChI=1S/C18H18O5/c19-10-16-6-4-14(22-16)8-12-2-1-3-13(18(12)21)9-15-5-7-17(11-20)23-15/h4-9,19-20H,1-3,10-11H2/b12-8+,13-9+
InChIKeyPODJOMMVKFTPMO-QHKWOANTSA-N
MW314.34 g/mol
LogP3.08
Rot. Bonds4

About (2E,6E)-2,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]cyclohexan-1-one

(2E,6E)-2,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]cyclohexan-1-one (PubChem CID 148942283) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]cyclohexan-1-one
PubChem CID148942283
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(2E,6E)-2,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc(CO)o2)CCC/C1=C\c1ccc(CO)o1
InChIInChI=1S/C18H18O5/c19-10-16-6-4-14(22-16)8-12-2-1-3-13(18(12)21)9-15-5-7-17(11-20)23-15/h4-9,19-20H,1-3,10-11H2/b12-8+,13-9+
InChIKeyPODJOMMVKFTPMO-QHKWOANTSA-N
XLogP3.08
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]cyclohexan-1-one (CID 148942283) is (2E,6E)-2,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]cyclohexan-1-one is O=C1/C(=C/c2ccc(CO)o2)CCC/C1=C\c1ccc(CO)o1.
What is the InChIKey of (2E,6E)-2,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]cyclohexan-1-one?
The InChIKey is PODJOMMVKFTPMO-QHKWOANTSA-N. The full InChI is InChI=1S/C18H18O5/c19-10-16-6-4-14(22-16)8-12-2-1-3-13(18(12)21)9-15-5-7-17(11-20)23-15/h4-9,19-20H,1-3,10-11H2/b12-8+,13-9+.
What are the key properties of (2E,6E)-2,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]cyclohexan-1-one has a molecular weight of 314.34 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 148942283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).