[(1R,2R,5S,7R,8S,9S)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undecanyl] acetate

C17H28O2 — CID 139246777

IUPAC[(1R,2R,5S,7R,8S,9S)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undecanyl] acetate
SMILESCC(=O)O[C@H]1C[C@@]23C[C@H]([C@@H]1C)C(C)(C)[C@@H]2CC[C@H]3C
InChIInChI=1S/C17H28O2/c1-10-6-7-15-16(4,5)13-8-17(10,15)9-14(11(13)2)19-12(3)18/h10-11,13-15H,6-9H2,1-5H3/t10-,11+,13-,14+,15+,17-/m1/s1
InChIKeyDITDUMQEBPPYLV-QCAZCHCXSA-N
MW264.41 g/mol
LogP4.04
Rot. Bonds1

About [(1R,2R,5S,7R,8S,9S)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undecanyl] acetate

[(1R,2R,5S,7R,8S,9S)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undecanyl] acetate (PubChem CID 139246777) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is [(1R,2R,5S,7R,8S,9S)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undecanyl] acetate.

Molecular Properties

Compound Name[(1R,2R,5S,7R,8S,9S)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undecanyl] acetate
PubChem CID139246777
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name[(1R,2R,5S,7R,8S,9S)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undecanyl] acetate
SMILESCC(=O)O[C@H]1C[C@@]23C[C@H]([C@@H]1C)C(C)(C)[C@@H]2CC[C@H]3C
InChIInChI=1S/C17H28O2/c1-10-6-7-15-16(4,5)13-8-17(10,15)9-14(11(13)2)19-12(3)18/h10-11,13-15H,6-9H2,1-5H3/t10-,11+,13-,14+,15+,17-/m1/s1
InChIKeyDITDUMQEBPPYLV-QCAZCHCXSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 98139389
[(1S,2R,5S,7R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 122610127
[(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 927604
[(2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 134736182
(1R,3R,7S,8S,10S,13R)-5,5,9,9,13-pentamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane
CID 129062490
[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
CID 91752707
[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 13094010
propan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene
CID 67218541
[(1aS,3aS,4R,7R,7aR,7bR)-1,1,7,7a-tetramethyl-2-oxo-1a,3,3a,4,5,6,7,7b-octahydrocyclopropa[a]naphthalen-4-yl] acetate
CID 125114016
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
(1R,2S,5R,7R,9R)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecan-9-ol
CID 133083101
(1S,2R,5S,7S)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecan-9-ol
CID 67218234

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,7R,8S,9S)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undecanyl] acetate?
The IUPAC name of [(1R,2R,5S,7R,8S,9S)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undecanyl] acetate (CID 139246777) is [(1R,2R,5S,7R,8S,9S)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undecanyl] acetate.
What is the SMILES notation for [(1R,2R,5S,7R,8S,9S)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undecanyl] acetate?
The canonical SMILES for [(1R,2R,5S,7R,8S,9S)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undecanyl] acetate is CC(=O)O[C@H]1C[C@@]23C[C@H]([C@@H]1C)C(C)(C)[C@@H]2CC[C@H]3C.
What is the InChIKey of [(1R,2R,5S,7R,8S,9S)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undecanyl] acetate?
The InChIKey is DITDUMQEBPPYLV-QCAZCHCXSA-N. The full InChI is InChI=1S/C17H28O2/c1-10-6-7-15-16(4,5)13-8-17(10,15)9-14(11(13)2)19-12(3)18/h10-11,13-15H,6-9H2,1-5H3/t10-,11+,13-,14+,15+,17-/m1/s1.
What are the key properties of [(1R,2R,5S,7R,8S,9S)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undecanyl] acetate?
[(1R,2R,5S,7R,8S,9S)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undecanyl] acetate has a molecular weight of 264.41 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,7R,8S,9S)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undecanyl] acetate is sourced from PubChem (CID 139246777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).