(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane-14-carboxylic acid

C20H34O3 — CID 46223218

IUPAC(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane-14-carboxylic acid
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC[C@@H](C(=O)O)CCO[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H34O3/c1-18(2)10-5-11-19(3)15(18)8-12-20(4)16(19)7-6-14(17(21)22)9-13-23-20/h14-16H,5-13H2,1-4H3,(H,21,22)/t14-,15+,16-,19+,20-/m1/s1
InChIKeyYFIPORYTRCKHQY-VQEGESQYSA-N
MW322.49 g/mol
LogP4.89
Rot. Bonds1

About (1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane-14-carboxylic acid

(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane-14-carboxylic acid (PubChem CID 46223218) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane-14-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane-14-carboxylic acid
PubChem CID46223218
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane-14-carboxylic acid
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC[C@@H](C(=O)O)CCO[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H34O3/c1-18(2)10-5-11-19(3)15(18)8-12-20(4)16(19)7-6-14(17(21)22)9-13-23-20/h14-16H,5-13H2,1-4H3,(H,21,22)/t14-,15+,16-,19+,20-/m1/s1
InChIKeyYFIPORYTRCKHQY-VQEGESQYSA-N
XLogP4.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane-14-carboxylic acid?
The IUPAC name of (1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane-14-carboxylic acid (CID 46223218) is (1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane-14-carboxylic acid.
What is the SMILES notation for (1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane-14-carboxylic acid?
The canonical SMILES for (1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane-14-carboxylic acid is CC1(C)CCC[C@]2(C)[C@H]3CC[C@@H](C(=O)O)CCO[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane-14-carboxylic acid?
The InChIKey is YFIPORYTRCKHQY-VQEGESQYSA-N. The full InChI is InChI=1S/C20H34O3/c1-18(2)10-5-11-19(3)15(18)8-12-20(4)16(19)7-6-14(17(21)22)9-13-23-20/h14-16H,5-13H2,1-4H3,(H,21,22)/t14-,15+,16-,19+,20-/m1/s1.
What are the key properties of (1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane-14-carboxylic acid?
(1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane-14-carboxylic acid has a molecular weight of 322.49 g/mol, XLogP of 4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7S,10R,14R)-2,6,6,10-tetramethyl-11-oxatricyclo[8.6.0.02,7]hexadecane-14-carboxylic acid is sourced from PubChem (CID 46223218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).