(3R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,1-dioxothiolane-3-carboxylic acid

C26H31FO6S — CID 130184726

IUPAC(3R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)C1CS(=O)(=O)C[C@H]1C(=O)O
InChIInChI=1S/C26H31FO6S/c27-22-7-23(33-13-26-8-14-3-15(9-26)5-16(4-14)10-26)18(17-1-2-17)6-19(22)24(28)20-11-34(31,32)12-21(20)25(29)30/h6-7,14-17,20-21H,1-5,8-13H2,(H,29,30)/t14?,15?,16?,20?,21-,26?/m1/s1
InChIKeyGXHMYCOOFIJNFI-QWSNOGNMSA-N
MW490.59 g/mol
LogP4.23
Rot. Bonds7

About (3R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,1-dioxothiolane-3-carboxylic acid

(3R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 130184726) has the molecular formula C26H31FO6S and a molecular weight of 490.59 g/mol. Its IUPAC name is (3R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,1-dioxothiolane-3-carboxylic acid
PubChem CID130184726
Molecular FormulaC26H31FO6S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name(3R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)C1CS(=O)(=O)C[C@H]1C(=O)O
InChIInChI=1S/C26H31FO6S/c27-22-7-23(33-13-26-8-14-3-15(9-26)5-16(4-14)10-26)18(17-1-2-17)6-19(22)24(28)20-11-34(31,32)12-21(20)25(29)30/h6-7,14-17,20-21H,1-5,8-13H2,(H,29,30)/t14?,15?,16?,20?,21-,26?/m1/s1
InChIKeyGXHMYCOOFIJNFI-QWSNOGNMSA-N
XLogP4.23
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of (3R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,1-dioxothiolane-3-carboxylic acid (CID 130184726) is (3R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for (3R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for (3R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,1-dioxothiolane-3-carboxylic acid is O=C(c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)C1CS(=O)(=O)C[C@H]1C(=O)O.
What is the InChIKey of (3R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is GXHMYCOOFIJNFI-QWSNOGNMSA-N. The full InChI is InChI=1S/C26H31FO6S/c27-22-7-23(33-13-26-8-14-3-15(9-26)5-16(4-14)10-26)18(17-1-2-17)6-19(22)24(28)20-11-34(31,32)12-21(20)25(29)30/h6-7,14-17,20-21H,1-5,8-13H2,(H,29,30)/t14?,15?,16?,20?,21-,26?/m1/s1.
What are the key properties of (3R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,1-dioxothiolane-3-carboxylic acid?
(3R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 490.59 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 130184726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).