(5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione

C20H20O6 — CID 118701317

IUPAC(5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione
SMILESC=C1CC2OC(=O)C3=CCC[C@H]([C@@]14C[C@@H](c1ccoc1)OC4=O)[C@]32CO
InChIInChI=1S/C20H20O6/c1-11-7-16-20(10-21)13(17(22)26-16)3-2-4-15(20)19(11)8-14(25-18(19)23)12-5-6-24-9-12/h3,5-6,9,14-16,21H,1-2,4,7-8,10H2/t14-,15+,16?,19+,20-/m0/s1
InChIKeyGQRWYOWPTLFVDK-QSHLRHACSA-N
MW356.37 g/mol
LogP2.45
Rot. Bonds2

About (5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione

(5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione (PubChem CID 118701317) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is (5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione
PubChem CID118701317
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name(5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione
SMILESC=C1CC2OC(=O)C3=CCC[C@H]([C@@]14C[C@@H](c1ccoc1)OC4=O)[C@]32CO
InChIInChI=1S/C20H20O6/c1-11-7-16-20(10-21)13(17(22)26-16)3-2-4-15(20)19(11)8-14(25-18(19)23)12-5-6-24-9-12/h3,5-6,9,14-16,21H,1-2,4,7-8,10H2/t14-,15+,16?,19+,20-/m0/s1
InChIKeyGQRWYOWPTLFVDK-QSHLRHACSA-N
XLogP2.45
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione?
The IUPAC name of (5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione (CID 118701317) is (5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione.
What is the SMILES notation for (5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione?
The canonical SMILES for (5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione is C=C1CC2OC(=O)C3=CCC[C@H]([C@@]14C[C@@H](c1ccoc1)OC4=O)[C@]32CO.
What is the InChIKey of (5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione?
The InChIKey is GQRWYOWPTLFVDK-QSHLRHACSA-N. The full InChI is InChI=1S/C20H20O6/c1-11-7-16-20(10-21)13(17(22)26-16)3-2-4-15(20)19(11)8-14(25-18(19)23)12-5-6-24-9-12/h3,5-6,9,14-16,21H,1-2,4,7-8,10H2/t14-,15+,16?,19+,20-/m0/s1.
What are the key properties of (5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione?
(5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione has a molecular weight of 356.37 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione is sourced from PubChem (CID 118701317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).