(6S)-6-[(S)-furan-3-yl(hydroxy)methyl]-6-methylcyclohex-2-en-1-one

C12H14O3 — CID 175664965

IUPAC(6S)-6-[(S)-furan-3-yl(hydroxy)methyl]-6-methylcyclohex-2-en-1-one
SMILESC[C@@]1([C@@H](O)c2ccoc2)CCC=CC1=O
InChIInChI=1S/C12H14O3/c1-12(6-3-2-4-10(12)13)11(14)9-5-7-15-8-9/h2,4-5,7-8,11,14H,3,6H2,1H3/t11-,12+/m0/s1
InChIKeyNRCUXSQOXUTWDS-NWDGAFQWSA-N
MW206.24 g/mol
LogP2.24
Rot. Bonds2

About (6S)-6-[(S)-furan-3-yl(hydroxy)methyl]-6-methylcyclohex-2-en-1-one

(6S)-6-[(S)-furan-3-yl(hydroxy)methyl]-6-methylcyclohex-2-en-1-one (PubChem CID 175664965) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (6S)-6-[(S)-furan-3-yl(hydroxy)methyl]-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-6-[(S)-furan-3-yl(hydroxy)methyl]-6-methylcyclohex-2-en-1-one
PubChem CID175664965
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(6S)-6-[(S)-furan-3-yl(hydroxy)methyl]-6-methylcyclohex-2-en-1-one
SMILESC[C@@]1([C@@H](O)c2ccoc2)CCC=CC1=O
InChIInChI=1S/C12H14O3/c1-12(6-3-2-4-10(12)13)11(14)9-5-7-15-8-9/h2,4-5,7-8,11,14H,3,6H2,1H3/t11-,12+/m0/s1
InChIKeyNRCUXSQOXUTWDS-NWDGAFQWSA-N
XLogP2.24
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(S)-furan-3-yl(hydroxy)methyl]-6-methylcyclohex-2-en-1-one?
The IUPAC name of (6S)-6-[(S)-furan-3-yl(hydroxy)methyl]-6-methylcyclohex-2-en-1-one (CID 175664965) is (6S)-6-[(S)-furan-3-yl(hydroxy)methyl]-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for (6S)-6-[(S)-furan-3-yl(hydroxy)methyl]-6-methylcyclohex-2-en-1-one?
The canonical SMILES for (6S)-6-[(S)-furan-3-yl(hydroxy)methyl]-6-methylcyclohex-2-en-1-one is C[C@@]1([C@@H](O)c2ccoc2)CCC=CC1=O.
What is the InChIKey of (6S)-6-[(S)-furan-3-yl(hydroxy)methyl]-6-methylcyclohex-2-en-1-one?
The InChIKey is NRCUXSQOXUTWDS-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H14O3/c1-12(6-3-2-4-10(12)13)11(14)9-5-7-15-8-9/h2,4-5,7-8,11,14H,3,6H2,1H3/t11-,12+/m0/s1.
What are the key properties of (6S)-6-[(S)-furan-3-yl(hydroxy)methyl]-6-methylcyclohex-2-en-1-one?
(6S)-6-[(S)-furan-3-yl(hydroxy)methyl]-6-methylcyclohex-2-en-1-one has a molecular weight of 206.24 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(S)-furan-3-yl(hydroxy)methyl]-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 175664965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).