[(1R,3R,6S,7S,8S,10R)-3-hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.03,8]undecanyl] acetate

C17H28O3 — CID 25082525

IUPAC[(1R,3R,6S,7S,8S,10R)-3-hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.03,8]undecanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@H]3C[C@@H]1C(C)(C)[C@]2(O)CC[C@@H]3C
InChIInChI=1S/C17H28O3/c1-10-6-7-17(19)15(3,4)13-8-12(10)16(17,5)9-14(13)20-11(2)18/h10,12-14,19H,6-9H2,1-5H3/t10-,12-,13-,14+,16-,17+/m0/s1
InChIKeyRAPAFGOPSFDECW-UCDKGCPTSA-N
MW280.41 g/mol
LogP3.15
Rot. Bonds1

About [(1R,3R,6S,7S,8S,10R)-3-hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.03,8]undecanyl] acetate

[(1R,3R,6S,7S,8S,10R)-3-hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.03,8]undecanyl] acetate (PubChem CID 25082525) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1R,3R,6S,7S,8S,10R)-3-hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.03,8]undecanyl] acetate.

Molecular Properties

Compound Name[(1R,3R,6S,7S,8S,10R)-3-hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.03,8]undecanyl] acetate
PubChem CID25082525
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(1R,3R,6S,7S,8S,10R)-3-hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.03,8]undecanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@H]3C[C@@H]1C(C)(C)[C@]2(O)CC[C@@H]3C
InChIInChI=1S/C17H28O3/c1-10-6-7-17(19)15(3,4)13-8-12(10)16(17,5)9-14(13)20-11(2)18/h10,12-14,19H,6-9H2,1-5H3/t10-,12-,13-,14+,16-,17+/m0/s1
InChIKeyRAPAFGOPSFDECW-UCDKGCPTSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,6S,7S,8S,10R)-3-hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.03,8]undecanyl] acetate?
The IUPAC name of [(1R,3R,6S,7S,8S,10R)-3-hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.03,8]undecanyl] acetate (CID 25082525) is [(1R,3R,6S,7S,8S,10R)-3-hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.03,8]undecanyl] acetate.
What is the SMILES notation for [(1R,3R,6S,7S,8S,10R)-3-hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.03,8]undecanyl] acetate?
The canonical SMILES for [(1R,3R,6S,7S,8S,10R)-3-hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.03,8]undecanyl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)[C@H]3C[C@@H]1C(C)(C)[C@]2(O)CC[C@@H]3C.
What is the InChIKey of [(1R,3R,6S,7S,8S,10R)-3-hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.03,8]undecanyl] acetate?
The InChIKey is RAPAFGOPSFDECW-UCDKGCPTSA-N. The full InChI is InChI=1S/C17H28O3/c1-10-6-7-17(19)15(3,4)13-8-12(10)16(17,5)9-14(13)20-11(2)18/h10,12-14,19H,6-9H2,1-5H3/t10-,12-,13-,14+,16-,17+/m0/s1.
What are the key properties of [(1R,3R,6S,7S,8S,10R)-3-hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.03,8]undecanyl] acetate?
[(1R,3R,6S,7S,8S,10R)-3-hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.03,8]undecanyl] acetate has a molecular weight of 280.41 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6S,7S,8S,10R)-3-hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.03,8]undecanyl] acetate is sourced from PubChem (CID 25082525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).