[(2R)-2-[(2R,3S,6R,8R,9R)-8-formyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl] acetate

C17H28O5 — CID 11522492

IUPAC[(2R)-2-[(2R,3S,6R,8R,9R)-8-formyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](C=O)O2)CC[C@@H]1C
InChIInChI=1S/C17H28O5/c1-11-5-7-17(21-15(11)9-18)8-6-12(2)16(22-17)13(3)10-20-14(4)19/h9,11-13,15-16H,5-8,10H2,1-4H3/t11-,12+,13-,15+,16-,17-/m1/s1
InChIKeyVMTXOSIJGLDJFM-DNUWFKPPSA-N
MW312.41 g/mol
LogP2.71
Rot. Bonds4

About [(2R)-2-[(2R,3S,6R,8R,9R)-8-formyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl] acetate

[(2R)-2-[(2R,3S,6R,8R,9R)-8-formyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl] acetate (PubChem CID 11522492) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(2R)-2-[(2R,3S,6R,8R,9R)-8-formyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(2R,3S,6R,8R,9R)-8-formyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl] acetate
PubChem CID11522492
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name[(2R)-2-[(2R,3S,6R,8R,9R)-8-formyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](C=O)O2)CC[C@@H]1C
InChIInChI=1S/C17H28O5/c1-11-5-7-17(21-15(11)9-18)8-6-12(2)16(22-17)13(3)10-20-14(4)19/h9,11-13,15-16H,5-8,10H2,1-4H3/t11-,12+,13-,15+,16-,17-/m1/s1
InChIKeyVMTXOSIJGLDJFM-DNUWFKPPSA-N
XLogP2.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R,3S,6R,8R,9R)-8-formyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl] acetate?
The IUPAC name of [(2R)-2-[(2R,3S,6R,8R,9R)-8-formyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl] acetate (CID 11522492) is [(2R)-2-[(2R,3S,6R,8R,9R)-8-formyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl] acetate.
What is the SMILES notation for [(2R)-2-[(2R,3S,6R,8R,9R)-8-formyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl] acetate?
The canonical SMILES for [(2R)-2-[(2R,3S,6R,8R,9R)-8-formyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl] acetate is CC(=O)OC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](C=O)O2)CC[C@@H]1C.
What is the InChIKey of [(2R)-2-[(2R,3S,6R,8R,9R)-8-formyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl] acetate?
The InChIKey is VMTXOSIJGLDJFM-DNUWFKPPSA-N. The full InChI is InChI=1S/C17H28O5/c1-11-5-7-17(21-15(11)9-18)8-6-12(2)16(22-17)13(3)10-20-14(4)19/h9,11-13,15-16H,5-8,10H2,1-4H3/t11-,12+,13-,15+,16-,17-/m1/s1.
What are the key properties of [(2R)-2-[(2R,3S,6R,8R,9R)-8-formyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl] acetate?
[(2R)-2-[(2R,3S,6R,8R,9R)-8-formyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl] acetate has a molecular weight of 312.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2R,3S,6R,8R,9R)-8-formyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl] acetate is sourced from PubChem (CID 11522492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).