[(1S,4R,7S,8S)-2,2,4,8-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate

C17H28O2 — CID 91750915

IUPAC[(1S,4R,7S,8S)-2,2,4,8-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate
SMILESCC(=O)O[C@@]1(C)CCC2C3[C@@H]1CC[C@]3(C)CC2(C)C
InChIInChI=1S/C17H28O2/c1-11(18)19-17(5)9-7-12-14-13(17)6-8-16(14,4)10-15(12,2)3/h12-14H,6-10H2,1-5H3/t12?,13-,14?,16+,17-/m0/s1
InChIKeyNXRNOTFYJCHDJC-CGTMSCDWSA-N
MW264.41 g/mol
LogP4.18
Rot. Bonds1

About [(1S,4R,7S,8S)-2,2,4,8-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate

[(1S,4R,7S,8S)-2,2,4,8-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate (PubChem CID 91750915) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is [(1S,4R,7S,8S)-2,2,4,8-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate.

Molecular Properties

Compound Name[(1S,4R,7S,8S)-2,2,4,8-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate
PubChem CID91750915
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name[(1S,4R,7S,8S)-2,2,4,8-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate
SMILESCC(=O)O[C@@]1(C)CCC2C3[C@@H]1CC[C@]3(C)CC2(C)C
InChIInChI=1S/C17H28O2/c1-11(18)19-17(5)9-7-12-14-13(17)6-8-16(14,4)10-15(12,2)3/h12-14H,6-10H2,1-5H3/t12?,13-,14?,16+,17-/m0/s1
InChIKeyNXRNOTFYJCHDJC-CGTMSCDWSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S,4R,7S,8S)-2,2,4,8-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate with MolForge

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Related Compounds

[(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate
CID 3086398
[(1R,2S,3S)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate
CID 70179053
(1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl) acetate
CID 21156163
(2-acetyl-1-methylcyclopentyl) acetate
CID 12714397
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
CID 11062866
[(1R,2S,5S)-2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl] acetate
CID 20837671
(1-aminocyclopropyl) acetate;hydrochloride
CID 118035296
(1-methylcyclobutyl) acetate
CID 13396130
(4-iodo-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) acetate
CID 102375217
[(2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 134736182
[(1S,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 98139389
[(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 927604

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,7S,8S)-2,2,4,8-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate?
The IUPAC name of [(1S,4R,7S,8S)-2,2,4,8-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate (CID 91750915) is [(1S,4R,7S,8S)-2,2,4,8-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate.
What is the SMILES notation for [(1S,4R,7S,8S)-2,2,4,8-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate?
The canonical SMILES for [(1S,4R,7S,8S)-2,2,4,8-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate is CC(=O)O[C@@]1(C)CCC2C3[C@@H]1CC[C@]3(C)CC2(C)C.
What is the InChIKey of [(1S,4R,7S,8S)-2,2,4,8-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate?
The InChIKey is NXRNOTFYJCHDJC-CGTMSCDWSA-N. The full InChI is InChI=1S/C17H28O2/c1-11(18)19-17(5)9-7-12-14-13(17)6-8-16(14,4)10-15(12,2)3/h12-14H,6-10H2,1-5H3/t12?,13-,14?,16+,17-/m0/s1.
What are the key properties of [(1S,4R,7S,8S)-2,2,4,8-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate?
[(1S,4R,7S,8S)-2,2,4,8-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate has a molecular weight of 264.41 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,7S,8S)-2,2,4,8-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate is sourced from PubChem (CID 91750915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).