(1S,4R,5S,8R,9R)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid

C15H24O5 — CID 146683056

IUPAC(1S,4R,5S,8R,9R)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
SMILESCC(C)(O)[C@@H]1CC[C@]23CO[C@H](C2)[C@@](O)(C(=O)O)CC[C@@H]13
InChIInChI=1S/C15H24O5/c1-13(2,18)9-3-5-14-7-11(20-8-14)15(19,12(16)17)6-4-10(9)14/h9-11,18-19H,3-8H2,1-2H3,(H,16,17)/t9-,10+,11-,14-,15-/m1/s1
InChIKeyHAYWOURFBUULOE-SPSJUYOASA-N
MW284.35 g/mol
LogP1.17
Rot. Bonds2

About (1S,4R,5S,8R,9R)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid

(1S,4R,5S,8R,9R)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid (PubChem CID 146683056) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (1S,4R,5S,8R,9R)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,5S,8R,9R)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
PubChem CID146683056
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(1S,4R,5S,8R,9R)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid
SMILESCC(C)(O)[C@@H]1CC[C@]23CO[C@H](C2)[C@@](O)(C(=O)O)CC[C@@H]13
InChIInChI=1S/C15H24O5/c1-13(2,18)9-3-5-14-7-11(20-8-14)15(19,12(16)17)6-4-10(9)14/h9-11,18-19H,3-8H2,1-2H3,(H,16,17)/t9-,10+,11-,14-,15-/m1/s1
InChIKeyHAYWOURFBUULOE-SPSJUYOASA-N
XLogP1.17
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,8R,9R)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
The IUPAC name of (1S,4R,5S,8R,9R)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid (CID 146683056) is (1S,4R,5S,8R,9R)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid.
What is the SMILES notation for (1S,4R,5S,8R,9R)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
The canonical SMILES for (1S,4R,5S,8R,9R)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid is CC(C)(O)[C@@H]1CC[C@]23CO[C@H](C2)[C@@](O)(C(=O)O)CC[C@@H]13.
What is the InChIKey of (1S,4R,5S,8R,9R)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
The InChIKey is HAYWOURFBUULOE-SPSJUYOASA-N. The full InChI is InChI=1S/C15H24O5/c1-13(2,18)9-3-5-14-7-11(20-8-14)15(19,12(16)17)6-4-10(9)14/h9-11,18-19H,3-8H2,1-2H3,(H,16,17)/t9-,10+,11-,14-,15-/m1/s1.
What are the key properties of (1S,4R,5S,8R,9R)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid?
(1S,4R,5S,8R,9R)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid has a molecular weight of 284.35 g/mol, XLogP of 1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,8R,9R)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid is sourced from PubChem (CID 146683056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).