(1R,6S)-6-[(2,3-dimethoxyphenyl)methoxycarbonyl]cyclohex-3-ene-1-carboxylic acid

C17H20O6 — CID 40542924

IUPAC(1R,6S)-6-[(2,3-dimethoxyphenyl)methoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cccc(COC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1OC
InChIInChI=1S/C17H20O6/c1-21-14-9-5-6-11(15(14)22-2)10-23-17(20)13-8-4-3-7-12(13)16(18)19/h3-6,9,12-13H,7-8,10H2,1-2H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyUMVSFPMJKOWIQI-OLZOCXBDSA-N
MW320.34 g/mol
LogP2.41
Rot. Bonds6

About (1R,6S)-6-[(2,3-dimethoxyphenyl)methoxycarbonyl]cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-[(2,3-dimethoxyphenyl)methoxycarbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 40542924) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is (1R,6S)-6-[(2,3-dimethoxyphenyl)methoxycarbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[(2,3-dimethoxyphenyl)methoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID40542924
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name(1R,6S)-6-[(2,3-dimethoxyphenyl)methoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cccc(COC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1OC
InChIInChI=1S/C17H20O6/c1-21-14-9-5-6-11(15(14)22-2)10-23-17(20)13-8-4-3-7-12(13)16(18)19/h3-6,9,12-13H,7-8,10H2,1-2H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyUMVSFPMJKOWIQI-OLZOCXBDSA-N
XLogP2.41
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[(2,3-dimethoxyphenyl)methoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[(2,3-dimethoxyphenyl)methoxycarbonyl]cyclohex-3-ene-1-carboxylic acid (CID 40542924) is (1R,6S)-6-[(2,3-dimethoxyphenyl)methoxycarbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[(2,3-dimethoxyphenyl)methoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[(2,3-dimethoxyphenyl)methoxycarbonyl]cyclohex-3-ene-1-carboxylic acid is COc1cccc(COC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1OC.
What is the InChIKey of (1R,6S)-6-[(2,3-dimethoxyphenyl)methoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UMVSFPMJKOWIQI-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H20O6/c1-21-14-9-5-6-11(15(14)22-2)10-23-17(20)13-8-4-3-7-12(13)16(18)19/h3-6,9,12-13H,7-8,10H2,1-2H3,(H,18,19)/t12-,13+/m1/s1.
What are the key properties of (1R,6S)-6-[(2,3-dimethoxyphenyl)methoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[(2,3-dimethoxyphenyl)methoxycarbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 320.34 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[(2,3-dimethoxyphenyl)methoxycarbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 40542924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).