2,2-difluoro-2-[(1S,2S,3R,4S,6S,7R,8R,9R,10S,12R)-6-methyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]acetic acid

C14H14F2O3 — CID 124922374

IUPAC2,2-difluoro-2-[(1S,2S,3R,4S,6S,7R,8R,9R,10S,12R)-6-methyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]acetic acid
SMILESC[C@@]12O[C@@]3(C(F)(F)C(=O)O)[C@@H]4[C@H]5C[C@@H]([C@@H]6[C@@H]5[C@@H]3[C@@H]61)[C@@H]42
InChIInChI=1S/C14H14F2O3/c1-12-7-3-2-4-6-5(3)9(12)10(6)13(19-12,8(4)7)14(15,16)11(17)18/h3-10H,2H2,1H3,(H,17,18)/t3-,4-,5+,6+,7-,8+,9+,10+,12-,13-/m0/s1
InChIKeyATJTZLAAUJOPGP-QTMOBWPZSA-N
MW268.26 g/mol
LogP1.62
Rot. Bonds2

About 2,2-difluoro-2-[(1S,2S,3R,4S,6S,7R,8R,9R,10S,12R)-6-methyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]acetic acid

2,2-difluoro-2-[(1S,2S,3R,4S,6S,7R,8R,9R,10S,12R)-6-methyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]acetic acid (PubChem CID 124922374) has the molecular formula C14H14F2O3 and a molecular weight of 268.26 g/mol. Its IUPAC name is 2,2-difluoro-2-[(1S,2S,3R,4S,6S,7R,8R,9R,10S,12R)-6-methyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[(1S,2S,3R,4S,6S,7R,8R,9R,10S,12R)-6-methyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]acetic acid
PubChem CID124922374
Molecular FormulaC14H14F2O3
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name2,2-difluoro-2-[(1S,2S,3R,4S,6S,7R,8R,9R,10S,12R)-6-methyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]acetic acid
SMILESC[C@@]12O[C@@]3(C(F)(F)C(=O)O)[C@@H]4[C@H]5C[C@@H]([C@@H]6[C@@H]5[C@@H]3[C@@H]61)[C@@H]42
InChIInChI=1S/C14H14F2O3/c1-12-7-3-2-4-6-5(3)9(12)10(6)13(19-12,8(4)7)14(15,16)11(17)18/h3-10H,2H2,1H3,(H,17,18)/t3-,4-,5+,6+,7-,8+,9+,10+,12-,13-/m0/s1
InChIKeyATJTZLAAUJOPGP-QTMOBWPZSA-N
XLogP1.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,2-difluoro-2-[(1S,2S,3R,4S,6S,7R,8R,9R,10S,12R)-6-methyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[(1S,2S,3R,4S,6S,7R,8R,9R,10S,12R)-6-methyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[(1S,2S,3R,4S,6S,7R,8R,9R,10S,12R)-6-methyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]acetic acid (CID 124922374) is 2,2-difluoro-2-[(1S,2S,3R,4S,6S,7R,8R,9R,10S,12R)-6-methyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[(1S,2S,3R,4S,6S,7R,8R,9R,10S,12R)-6-methyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[(1S,2S,3R,4S,6S,7R,8R,9R,10S,12R)-6-methyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]acetic acid is C[C@@]12O[C@@]3(C(F)(F)C(=O)O)[C@@H]4[C@H]5C[C@@H]([C@@H]6[C@@H]5[C@@H]3[C@@H]61)[C@@H]42.
What is the InChIKey of 2,2-difluoro-2-[(1S,2S,3R,4S,6S,7R,8R,9R,10S,12R)-6-methyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]acetic acid?
The InChIKey is ATJTZLAAUJOPGP-QTMOBWPZSA-N. The full InChI is InChI=1S/C14H14F2O3/c1-12-7-3-2-4-6-5(3)9(12)10(6)13(19-12,8(4)7)14(15,16)11(17)18/h3-10H,2H2,1H3,(H,17,18)/t3-,4-,5+,6+,7-,8+,9+,10+,12-,13-/m0/s1.
What are the key properties of 2,2-difluoro-2-[(1S,2S,3R,4S,6S,7R,8R,9R,10S,12R)-6-methyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]acetic acid?
2,2-difluoro-2-[(1S,2S,3R,4S,6S,7R,8R,9R,10S,12R)-6-methyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]acetic acid has a molecular weight of 268.26 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[(1S,2S,3R,4S,6S,7R,8R,9R,10S,12R)-6-methyl-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-yl]acetic acid is sourced from PubChem (CID 124922374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).