[(1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yl-7-tricyclo[4.4.0.02,8]decanyl] acetate

C17H28O2 — CID 163017329

IUPAC[(1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yl-7-tricyclo[4.4.0.02,8]decanyl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2[C@H](C(C)C)CCC3(C)[C@H]2CC[C@]13C
InChIInChI=1S/C17H28O2/c1-10(2)12-6-8-16(4)13-7-9-17(16,5)15(14(12)13)19-11(3)18/h10,12-15H,6-9H2,1-5H3/t12-,13-,14-,15+,16?,17+/m0/s1
InChIKeyPGUZTNNGUYXANF-RVHJECSQSA-N
MW264.41 g/mol
LogP4.04
Rot. Bonds2

About [(1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yl-7-tricyclo[4.4.0.02,8]decanyl] acetate

[(1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yl-7-tricyclo[4.4.0.02,8]decanyl] acetate (PubChem CID 163017329) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is [(1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yl-7-tricyclo[4.4.0.02,8]decanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yl-7-tricyclo[4.4.0.02,8]decanyl] acetate
PubChem CID163017329
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name[(1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yl-7-tricyclo[4.4.0.02,8]decanyl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2[C@H](C(C)C)CCC3(C)[C@H]2CC[C@]13C
InChIInChI=1S/C17H28O2/c1-10(2)12-6-8-16(4)13-7-9-17(16,5)15(14(12)13)19-11(3)18/h10,12-15H,6-9H2,1-5H3/t12-,13-,14-,15+,16?,17+/m0/s1
InChIKeyPGUZTNNGUYXANF-RVHJECSQSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yl-7-tricyclo[4.4.0.02,8]decanyl] acetate?
The IUPAC name of [(1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yl-7-tricyclo[4.4.0.02,8]decanyl] acetate (CID 163017329) is [(1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yl-7-tricyclo[4.4.0.02,8]decanyl] acetate.
What is the SMILES notation for [(1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yl-7-tricyclo[4.4.0.02,8]decanyl] acetate?
The canonical SMILES for [(1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yl-7-tricyclo[4.4.0.02,8]decanyl] acetate is CC(=O)O[C@@H]1[C@H]2[C@H](C(C)C)CCC3(C)[C@H]2CC[C@]13C.
What is the InChIKey of [(1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yl-7-tricyclo[4.4.0.02,8]decanyl] acetate?
The InChIKey is PGUZTNNGUYXANF-RVHJECSQSA-N. The full InChI is InChI=1S/C17H28O2/c1-10(2)12-6-8-16(4)13-7-9-17(16,5)15(14(12)13)19-11(3)18/h10,12-15H,6-9H2,1-5H3/t12-,13-,14-,15+,16?,17+/m0/s1.
What are the key properties of [(1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yl-7-tricyclo[4.4.0.02,8]decanyl] acetate?
[(1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yl-7-tricyclo[4.4.0.02,8]decanyl] acetate has a molecular weight of 264.41 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S,7R,8S)-2,8-dimethyl-5-propan-2-yl-7-tricyclo[4.4.0.02,8]decanyl] acetate is sourced from PubChem (CID 163017329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).