[(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5,6-trimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate

C18H30O4 — CID 66524319

IUPAC[(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5,6-trimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)[C@@H]1CC[C@@H](C)[C@@]1(C)[C@@H]2O
InChIInChI=1S/C18H30O4/c1-10(2)18-9-14(21-12(4)19)17(6,22-18)13-8-7-11(3)16(13,5)15(18)20/h10-11,13-15,20H,7-9H2,1-6H3/t11-,13-,14-,15+,16-,17+,18-/m1/s1
InChIKeyPQZLRXPCPIYZQM-JUZQCPNVSA-N
MW310.43 g/mol
LogP2.92
Rot. Bonds2

About [(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5,6-trimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate

[(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5,6-trimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate (PubChem CID 66524319) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is [(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5,6-trimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5,6-trimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate
PubChem CID66524319
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name[(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5,6-trimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)[C@@H]1CC[C@@H](C)[C@@]1(C)[C@@H]2O
InChIInChI=1S/C18H30O4/c1-10(2)18-9-14(21-12(4)19)17(6,22-18)13-8-7-11(3)16(13,5)15(18)20/h10-11,13-15,20H,7-9H2,1-6H3/t11-,13-,14-,15+,16-,17+,18-/m1/s1
InChIKeyPQZLRXPCPIYZQM-JUZQCPNVSA-N
XLogP2.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5,6-trimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5,6-trimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate?
The IUPAC name of [(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5,6-trimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate (CID 66524319) is [(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5,6-trimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate.
What is the SMILES notation for [(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5,6-trimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate?
The canonical SMILES for [(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5,6-trimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)[C@@H]1CC[C@@H](C)[C@@]1(C)[C@@H]2O.
What is the InChIKey of [(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5,6-trimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate?
The InChIKey is PQZLRXPCPIYZQM-JUZQCPNVSA-N. The full InChI is InChI=1S/C18H30O4/c1-10(2)18-9-14(21-12(4)19)17(6,22-18)13-8-7-11(3)16(13,5)15(18)20/h10-11,13-15,20H,7-9H2,1-6H3/t11-,13-,14-,15+,16-,17+,18-/m1/s1.
What are the key properties of [(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5,6-trimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate?
[(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5,6-trimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate has a molecular weight of 310.43 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5,6-trimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate is sourced from PubChem (CID 66524319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).