[(1'R,5'S,6'R,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate

C24H32O6 — CID 10477011

IUPAC[(1'R,5'S,6'R,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CCC2C3CC[C@@]45CC6(CC[C@@]4(O5)C3=CC[C@@]21C)OCCO6
InChIInChI=1S/C24H32O6/c1-15(25)23(29-16(2)26)9-6-18-17-4-8-21-14-22(27-12-13-28-22)10-11-24(21,30-21)19(17)5-7-20(18,23)3/h5,17-18H,4,6-14H2,1-3H3/t17?,18?,20-,21+,23-,24+/m0/s1
InChIKeyFWCZBKCFFBRAGL-FXLRRRRZSA-N
MW416.51 g/mol
LogP3.47
Rot. Bonds2

About [(1'R,5'S,6'R,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate

[(1'R,5'S,6'R,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate (PubChem CID 10477011) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is [(1'R,5'S,6'R,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate.

Molecular Properties

Compound Name[(1'R,5'S,6'R,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate
PubChem CID10477011
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name[(1'R,5'S,6'R,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CCC2C3CC[C@@]45CC6(CC[C@@]4(O5)C3=CC[C@@]21C)OCCO6
InChIInChI=1S/C24H32O6/c1-15(25)23(29-16(2)26)9-6-18-17-4-8-21-14-22(27-12-13-28-22)10-11-24(21,30-21)19(17)5-7-20(18,23)3/h5,17-18H,4,6-14H2,1-3H3/t17?,18?,20-,21+,23-,24+/m0/s1
InChIKeyFWCZBKCFFBRAGL-FXLRRRRZSA-N
XLogP3.47
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1'R,5'S,6'R,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate?
The IUPAC name of [(1'R,5'S,6'R,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate (CID 10477011) is [(1'R,5'S,6'R,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate.
What is the SMILES notation for [(1'R,5'S,6'R,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate?
The canonical SMILES for [(1'R,5'S,6'R,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate is CC(=O)O[C@]1(C(C)=O)CCC2C3CC[C@@]45CC6(CC[C@@]4(O5)C3=CC[C@@]21C)OCCO6.
What is the InChIKey of [(1'R,5'S,6'R,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate?
The InChIKey is FWCZBKCFFBRAGL-FXLRRRRZSA-N. The full InChI is InChI=1S/C24H32O6/c1-15(25)23(29-16(2)26)9-6-18-17-4-8-21-14-22(27-12-13-28-22)10-11-24(21,30-21)19(17)5-7-20(18,23)3/h5,17-18H,4,6-14H2,1-3H3/t17?,18?,20-,21+,23-,24+/m0/s1.
What are the key properties of [(1'R,5'S,6'R,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate?
[(1'R,5'S,6'R,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate has a molecular weight of 416.51 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,5'S,6'R,13'R)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-yl] acetate is sourced from PubChem (CID 10477011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).