(1R,4S,5R)-4-methoxybicyclo[3.1.0]hexane-1-carboxylic acid

C8H12O3 — CID 170899936

IUPAC(1R,4S,5R)-4-methoxybicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCO[C@H]1CC[C@@]2(C(=O)O)C[C@@H]12
InChIInChI=1S/C8H12O3/c1-11-6-2-3-8(7(9)10)4-5(6)8/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6-,8+/m0/s1
InChIKeyDUYOQSIMSQNOON-VMHSAVOQSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds2

About (1R,4S,5R)-4-methoxybicyclo[3.1.0]hexane-1-carboxylic acid

(1R,4S,5R)-4-methoxybicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 170899936) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (1R,4S,5R)-4-methoxybicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,5R)-4-methoxybicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID170899936
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(1R,4S,5R)-4-methoxybicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCO[C@H]1CC[C@@]2(C(=O)O)C[C@@H]12
InChIInChI=1S/C8H12O3/c1-11-6-2-3-8(7(9)10)4-5(6)8/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6-,8+/m0/s1
InChIKeyDUYOQSIMSQNOON-VMHSAVOQSA-N
XLogP0.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-4-methoxybicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1R,4S,5R)-4-methoxybicyclo[3.1.0]hexane-1-carboxylic acid (CID 170899936) is (1R,4S,5R)-4-methoxybicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1R,4S,5R)-4-methoxybicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1R,4S,5R)-4-methoxybicyclo[3.1.0]hexane-1-carboxylic acid is CO[C@H]1CC[C@@]2(C(=O)O)C[C@@H]12.
What is the InChIKey of (1R,4S,5R)-4-methoxybicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is DUYOQSIMSQNOON-VMHSAVOQSA-N. The full InChI is InChI=1S/C8H12O3/c1-11-6-2-3-8(7(9)10)4-5(6)8/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6-,8+/m0/s1.
What are the key properties of (1R,4S,5R)-4-methoxybicyclo[3.1.0]hexane-1-carboxylic acid?
(1R,4S,5R)-4-methoxybicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-4-methoxybicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 170899936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).