[(1S,5R,6S,8R)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate

C22H32O5 — CID 23426865

IUPAC[(1S,5R,6S,8R)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
SMILESC=C([C@@H]1[C@@H]2OC(=O)C[C@H]1[C@H](OC(C)=O)O2)[C@H]1CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C22H32O5/c1-12(15-7-8-16-21(3,4)9-6-10-22(15,16)5)18-14-11-17(24)26-20(18)27-19(14)25-13(2)23/h14-16,18-20H,1,6-11H2,2-5H3/t14-,15-,16+,18+,19-,20-,22-/m1/s1
InChIKeyMKSDRGRCSXORMJ-VEQFKGJGSA-N
MW376.49 g/mol
LogP4.21
Rot. Bonds3

About [(1S,5R,6S,8R)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate

[(1S,5R,6S,8R)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate (PubChem CID 23426865) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(1S,5R,6S,8R)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate.

Molecular Properties

Compound Name[(1S,5R,6S,8R)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
PubChem CID23426865
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(1S,5R,6S,8R)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
SMILESC=C([C@@H]1[C@@H]2OC(=O)C[C@H]1[C@H](OC(C)=O)O2)[C@H]1CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C22H32O5/c1-12(15-7-8-16-21(3,4)9-6-10-22(15,16)5)18-14-11-17(24)26-20(18)27-19(14)25-13(2)23/h14-16,18-20H,1,6-11H2,2-5H3/t14-,15-,16+,18+,19-,20-,22-/m1/s1
InChIKeyMKSDRGRCSXORMJ-VEQFKGJGSA-N
XLogP4.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,5R,6S,8R)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S,8R)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate?
The IUPAC name of [(1S,5R,6S,8R)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate (CID 23426865) is [(1S,5R,6S,8R)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate.
What is the SMILES notation for [(1S,5R,6S,8R)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate?
The canonical SMILES for [(1S,5R,6S,8R)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate is C=C([C@@H]1[C@@H]2OC(=O)C[C@H]1[C@H](OC(C)=O)O2)[C@H]1CC[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of [(1S,5R,6S,8R)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate?
The InChIKey is MKSDRGRCSXORMJ-VEQFKGJGSA-N. The full InChI is InChI=1S/C22H32O5/c1-12(15-7-8-16-21(3,4)9-6-10-22(15,16)5)18-14-11-17(24)26-20(18)27-19(14)25-13(2)23/h14-16,18-20H,1,6-11H2,2-5H3/t14-,15-,16+,18+,19-,20-,22-/m1/s1.
What are the key properties of [(1S,5R,6S,8R)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate?
[(1S,5R,6S,8R)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate has a molecular weight of 376.49 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S,8R)-8-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate is sourced from PubChem (CID 23426865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).