(3aR,6S,6aS)-6-ethylspiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,4-dione

C23H20O4 — CID 134998893

IUPAC(3aR,6S,6aS)-6-ethylspiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,4-dione
SMILESCC[C@@H]1OC(=O)[C@H]2[C@@H]1OC(=O)C21CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C23H20O4/c1-2-17-20-19(21(24)26-17)23(22(25)27-20)11-16-12-7-3-5-9-14(12)18(23)15-10-6-4-8-13(15)16/h3-10,16-20H,2,11H2,1H3/t16?,17-,18?,19+,20+,23?/m0/s1
InChIKeyPKQPBODYSPQRQR-UHFGNNGLSA-N
MW360.41 g/mol
LogP3.53
Rot. Bonds1

About (3aR,6S,6aS)-6-ethylspiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,4-dione

(3aR,6S,6aS)-6-ethylspiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,4-dione (PubChem CID 134998893) has the molecular formula C23H20O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is (3aR,6S,6aS)-6-ethylspiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,4-dione.

Molecular Properties

Compound Name(3aR,6S,6aS)-6-ethylspiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,4-dione
PubChem CID134998893
Molecular FormulaC23H20O4
Molecular Weight360.41 g/mol
Exact Mass360.14
IUPAC Name(3aR,6S,6aS)-6-ethylspiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,4-dione
SMILESCC[C@@H]1OC(=O)[C@H]2[C@@H]1OC(=O)C21CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C23H20O4/c1-2-17-20-19(21(24)26-17)23(22(25)27-20)11-16-12-7-3-5-9-14(12)18(23)15-10-6-4-8-13(15)16/h3-10,16-20H,2,11H2,1H3/t16?,17-,18?,19+,20+,23?/m0/s1
InChIKeyPKQPBODYSPQRQR-UHFGNNGLSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6S,6aS)-6-ethylspiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-6-ethylspiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,4-dione?
The IUPAC name of (3aR,6S,6aS)-6-ethylspiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,4-dione (CID 134998893) is (3aR,6S,6aS)-6-ethylspiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,4-dione.
What is the SMILES notation for (3aR,6S,6aS)-6-ethylspiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,4-dione?
The canonical SMILES for (3aR,6S,6aS)-6-ethylspiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,4-dione is CC[C@@H]1OC(=O)[C@H]2[C@@H]1OC(=O)C21CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of (3aR,6S,6aS)-6-ethylspiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,4-dione?
The InChIKey is PKQPBODYSPQRQR-UHFGNNGLSA-N. The full InChI is InChI=1S/C23H20O4/c1-2-17-20-19(21(24)26-17)23(22(25)27-20)11-16-12-7-3-5-9-14(12)18(23)15-10-6-4-8-13(15)16/h3-10,16-20H,2,11H2,1H3/t16?,17-,18?,19+,20+,23?/m0/s1.
What are the key properties of (3aR,6S,6aS)-6-ethylspiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,4-dione?
(3aR,6S,6aS)-6-ethylspiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,4-dione has a molecular weight of 360.41 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-6-ethylspiro[6,6a-dihydro-3aH-furo[3,4-b]furan-3,15'-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene]-2,4-dione is sourced from PubChem (CID 134998893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).