[(5S,9S)-2,9-dimethyl-5-propan-2-yl-8-tricyclo[5.4.0.02,9]undecanyl] acetate

C18H30O2 — CID 91747379

IUPAC[(5S,9S)-2,9-dimethyl-5-propan-2-yl-8-tricyclo[5.4.0.02,9]undecanyl] acetate
SMILESCC(=O)OC1C2C[C@@H](C(C)C)CCC3(C)C2CC[C@]13C
InChIInChI=1S/C18H30O2/c1-11(2)13-6-8-17(4)15-7-9-18(17,5)16(14(15)10-13)20-12(3)19/h11,13-16H,6-10H2,1-5H3/t13-,14?,15?,16?,17?,18+/m0/s1
InChIKeyGJFAKHNOJIESPI-MDGVNJKQSA-N
MW278.44 g/mol
LogP4.43
Rot. Bonds2

About [(5S,9S)-2,9-dimethyl-5-propan-2-yl-8-tricyclo[5.4.0.02,9]undecanyl] acetate

[(5S,9S)-2,9-dimethyl-5-propan-2-yl-8-tricyclo[5.4.0.02,9]undecanyl] acetate (PubChem CID 91747379) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is [(5S,9S)-2,9-dimethyl-5-propan-2-yl-8-tricyclo[5.4.0.02,9]undecanyl] acetate.

Molecular Properties

Compound Name[(5S,9S)-2,9-dimethyl-5-propan-2-yl-8-tricyclo[5.4.0.02,9]undecanyl] acetate
PubChem CID91747379
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name[(5S,9S)-2,9-dimethyl-5-propan-2-yl-8-tricyclo[5.4.0.02,9]undecanyl] acetate
SMILESCC(=O)OC1C2C[C@@H](C(C)C)CCC3(C)C2CC[C@]13C
InChIInChI=1S/C18H30O2/c1-11(2)13-6-8-17(4)15-7-9-18(17,5)16(14(15)10-13)20-12(3)19/h11,13-16H,6-10H2,1-5H3/t13-,14?,15?,16?,17?,18+/m0/s1
InChIKeyGJFAKHNOJIESPI-MDGVNJKQSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(5S,9S)-2,9-dimethyl-5-propan-2-yl-8-tricyclo[5.4.0.02,9]undecanyl] acetate?
The IUPAC name of [(5S,9S)-2,9-dimethyl-5-propan-2-yl-8-tricyclo[5.4.0.02,9]undecanyl] acetate (CID 91747379) is [(5S,9S)-2,9-dimethyl-5-propan-2-yl-8-tricyclo[5.4.0.02,9]undecanyl] acetate.
What is the SMILES notation for [(5S,9S)-2,9-dimethyl-5-propan-2-yl-8-tricyclo[5.4.0.02,9]undecanyl] acetate?
The canonical SMILES for [(5S,9S)-2,9-dimethyl-5-propan-2-yl-8-tricyclo[5.4.0.02,9]undecanyl] acetate is CC(=O)OC1C2C[C@@H](C(C)C)CCC3(C)C2CC[C@]13C.
What is the InChIKey of [(5S,9S)-2,9-dimethyl-5-propan-2-yl-8-tricyclo[5.4.0.02,9]undecanyl] acetate?
The InChIKey is GJFAKHNOJIESPI-MDGVNJKQSA-N. The full InChI is InChI=1S/C18H30O2/c1-11(2)13-6-8-17(4)15-7-9-18(17,5)16(14(15)10-13)20-12(3)19/h11,13-16H,6-10H2,1-5H3/t13-,14?,15?,16?,17?,18+/m0/s1.
What are the key properties of [(5S,9S)-2,9-dimethyl-5-propan-2-yl-8-tricyclo[5.4.0.02,9]undecanyl] acetate?
[(5S,9S)-2,9-dimethyl-5-propan-2-yl-8-tricyclo[5.4.0.02,9]undecanyl] acetate has a molecular weight of 278.44 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,9S)-2,9-dimethyl-5-propan-2-yl-8-tricyclo[5.4.0.02,9]undecanyl] acetate is sourced from PubChem (CID 91747379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).