(5S)-2-[(2R)-1-methoxypropan-2-yl]oxy-5,6-dimethylcyclohexa-1,3-diene

C12H20O2 — CID 143095961

IUPAC(5S)-2-[(2R)-1-methoxypropan-2-yl]oxy-5,6-dimethylcyclohexa-1,3-diene
SMILESCOC[C@@H](C)OC1=CC(C)[C@@H](C)C=C1
InChIInChI=1S/C12H20O2/c1-9-5-6-12(7-10(9)2)14-11(3)8-13-4/h5-7,9-11H,8H2,1-4H3/t9-,10?,11+/m0/s1
InChIKeyRRSOAXFHOYTESC-KHUXNXPUSA-N
MW196.29 g/mol
LogP2.76
Rot. Bonds4

About (5S)-2-[(2R)-1-methoxypropan-2-yl]oxy-5,6-dimethylcyclohexa-1,3-diene

(5S)-2-[(2R)-1-methoxypropan-2-yl]oxy-5,6-dimethylcyclohexa-1,3-diene (PubChem CID 143095961) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (5S)-2-[(2R)-1-methoxypropan-2-yl]oxy-5,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-2-[(2R)-1-methoxypropan-2-yl]oxy-5,6-dimethylcyclohexa-1,3-diene
PubChem CID143095961
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(5S)-2-[(2R)-1-methoxypropan-2-yl]oxy-5,6-dimethylcyclohexa-1,3-diene
SMILESCOC[C@@H](C)OC1=CC(C)[C@@H](C)C=C1
InChIInChI=1S/C12H20O2/c1-9-5-6-12(7-10(9)2)14-11(3)8-13-4/h5-7,9-11H,8H2,1-4H3/t9-,10?,11+/m0/s1
InChIKeyRRSOAXFHOYTESC-KHUXNXPUSA-N
XLogP2.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(2R)-1-methoxypropan-2-yl]oxy-5,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of (5S)-2-[(2R)-1-methoxypropan-2-yl]oxy-5,6-dimethylcyclohexa-1,3-diene (CID 143095961) is (5S)-2-[(2R)-1-methoxypropan-2-yl]oxy-5,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for (5S)-2-[(2R)-1-methoxypropan-2-yl]oxy-5,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for (5S)-2-[(2R)-1-methoxypropan-2-yl]oxy-5,6-dimethylcyclohexa-1,3-diene is COC[C@@H](C)OC1=CC(C)[C@@H](C)C=C1.
What is the InChIKey of (5S)-2-[(2R)-1-methoxypropan-2-yl]oxy-5,6-dimethylcyclohexa-1,3-diene?
The InChIKey is RRSOAXFHOYTESC-KHUXNXPUSA-N. The full InChI is InChI=1S/C12H20O2/c1-9-5-6-12(7-10(9)2)14-11(3)8-13-4/h5-7,9-11H,8H2,1-4H3/t9-,10?,11+/m0/s1.
What are the key properties of (5S)-2-[(2R)-1-methoxypropan-2-yl]oxy-5,6-dimethylcyclohexa-1,3-diene?
(5S)-2-[(2R)-1-methoxypropan-2-yl]oxy-5,6-dimethylcyclohexa-1,3-diene has a molecular weight of 196.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(2R)-1-methoxypropan-2-yl]oxy-5,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 143095961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).