methyl (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carboxylate

C10H14O4 — CID 130399512

IUPACmethyl (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)[C@]1(OC)C=CC=C[C@H]1OC
InChIInChI=1S/C10H14O4/c1-12-8-6-4-5-7-10(8,14-3)9(11)13-2/h4-8H,1-3H3/t8-,10+/m1/s1
InChIKeyMPPMWXTZICEKLC-SCZZXKLOSA-N
MW198.22 g/mol
LogP0.69
Rot. Bonds3

About methyl (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carboxylate

methyl (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 130399512) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carboxylate
PubChem CID130399512
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)[C@]1(OC)C=CC=C[C@H]1OC
InChIInChI=1S/C10H14O4/c1-12-8-6-4-5-7-10(8,14-3)9(11)13-2/h4-8H,1-3H3/t8-,10+/m1/s1
InChIKeyMPPMWXTZICEKLC-SCZZXKLOSA-N
XLogP0.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carboxylate (CID 130399512) is methyl (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carboxylate is COC(=O)[C@]1(OC)C=CC=C[C@H]1OC.
What is the InChIKey of methyl (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is MPPMWXTZICEKLC-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H14O4/c1-12-8-6-4-5-7-10(8,14-3)9(11)13-2/h4-8H,1-3H3/t8-,10+/m1/s1.
What are the key properties of methyl (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carboxylate?
methyl (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-1,6-dimethoxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 130399512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).