(3S)-3-[1-(furan-2-yl)-1-hydroxyethyl]cyclohexan-1-one

C12H16O3 — CID 102599972

IUPAC(3S)-3-[1-(furan-2-yl)-1-hydroxyethyl]cyclohexan-1-one
SMILESCC(O)(c1ccco1)[C@H]1CCCC(=O)C1
InChIInChI=1S/C12H16O3/c1-12(14,11-6-3-7-15-11)9-4-2-5-10(13)8-9/h3,6-7,9,14H,2,4-5,8H2,1H3/t9-,12?/m0/s1
InChIKeyWGSNFDQVRHKNEB-QHGLUPRGSA-N
MW208.26 g/mol
LogP2.25
Rot. Bonds2

About (3S)-3-[1-(furan-2-yl)-1-hydroxyethyl]cyclohexan-1-one

(3S)-3-[1-(furan-2-yl)-1-hydroxyethyl]cyclohexan-1-one (PubChem CID 102599972) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3S)-3-[1-(furan-2-yl)-1-hydroxyethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(3S)-3-[1-(furan-2-yl)-1-hydroxyethyl]cyclohexan-1-one
PubChem CID102599972
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3S)-3-[1-(furan-2-yl)-1-hydroxyethyl]cyclohexan-1-one
SMILESCC(O)(c1ccco1)[C@H]1CCCC(=O)C1
InChIInChI=1S/C12H16O3/c1-12(14,11-6-3-7-15-11)9-4-2-5-10(13)8-9/h3,6-7,9,14H,2,4-5,8H2,1H3/t9-,12?/m0/s1
InChIKeyWGSNFDQVRHKNEB-QHGLUPRGSA-N
XLogP2.25
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-(furan-2-yl)-1-hydroxyethyl]cyclohexan-1-one?
The IUPAC name of (3S)-3-[1-(furan-2-yl)-1-hydroxyethyl]cyclohexan-1-one (CID 102599972) is (3S)-3-[1-(furan-2-yl)-1-hydroxyethyl]cyclohexan-1-one.
What is the SMILES notation for (3S)-3-[1-(furan-2-yl)-1-hydroxyethyl]cyclohexan-1-one?
The canonical SMILES for (3S)-3-[1-(furan-2-yl)-1-hydroxyethyl]cyclohexan-1-one is CC(O)(c1ccco1)[C@H]1CCCC(=O)C1.
What is the InChIKey of (3S)-3-[1-(furan-2-yl)-1-hydroxyethyl]cyclohexan-1-one?
The InChIKey is WGSNFDQVRHKNEB-QHGLUPRGSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(14,11-6-3-7-15-11)9-4-2-5-10(13)8-9/h3,6-7,9,14H,2,4-5,8H2,1H3/t9-,12?/m0/s1.
What are the key properties of (3S)-3-[1-(furan-2-yl)-1-hydroxyethyl]cyclohexan-1-one?
(3S)-3-[1-(furan-2-yl)-1-hydroxyethyl]cyclohexan-1-one has a molecular weight of 208.26 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-(furan-2-yl)-1-hydroxyethyl]cyclohexan-1-one is sourced from PubChem (CID 102599972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).