(3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione

C20H22O7 — CID 162846544

IUPAC(3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
SMILESC[C@@H]1[C@H](O)C[C@@]23COC(=O)[C@]2(O)C=CC[C@H]3[C@@]12C[C@H](c1ccoc1)OC2=O
InChIInChI=1S/C20H22O7/c1-11-13(21)7-18-10-26-17(23)20(18,24)5-2-3-15(18)19(11)8-14(27-16(19)22)12-4-6-25-9-12/h2,4-6,9,11,13-15,21,24H,3,7-8,10H2,1H3/t11-,13-,14-,15-,18+,19-,20-/m1/s1
InChIKeyRUEXLEBYEMHZKY-NZKUHZOUSA-N
MW374.39 g/mol
LogP1.51
Rot. Bonds1

About (3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione

(3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione (PubChem CID 162846544) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is (3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
PubChem CID162846544
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name(3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
SMILESC[C@@H]1[C@H](O)C[C@@]23COC(=O)[C@]2(O)C=CC[C@H]3[C@@]12C[C@H](c1ccoc1)OC2=O
InChIInChI=1S/C20H22O7/c1-11-13(21)7-18-10-26-17(23)20(18,24)5-2-3-15(18)19(11)8-14(27-16(19)22)12-4-6-25-9-12/h2,4-6,9,11,13-15,21,24H,3,7-8,10H2,1H3/t11-,13-,14-,15-,18+,19-,20-/m1/s1
InChIKeyRUEXLEBYEMHZKY-NZKUHZOUSA-N
XLogP1.51
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione?
The IUPAC name of (3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione (CID 162846544) is (3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione.
What is the SMILES notation for (3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione?
The canonical SMILES for (3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione is C[C@@H]1[C@H](O)C[C@@]23COC(=O)[C@]2(O)C=CC[C@H]3[C@@]12C[C@H](c1ccoc1)OC2=O.
What is the InChIKey of (3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione?
The InChIKey is RUEXLEBYEMHZKY-NZKUHZOUSA-N. The full InChI is InChI=1S/C20H22O7/c1-11-13(21)7-18-10-26-17(23)20(18,24)5-2-3-15(18)19(11)8-14(27-16(19)22)12-4-6-25-9-12/h2,4-6,9,11,13-15,21,24H,3,7-8,10H2,1H3/t11-,13-,14-,15-,18+,19-,20-/m1/s1.
What are the key properties of (3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione?
(3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione has a molecular weight of 374.39 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione is sourced from PubChem (CID 162846544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).