(1R,3R,4R,4aS,5'R)-5'-(furan-3-yl)-1-hydroxy-8-(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one

C19H24O5 — CID 10735323

IUPAC(1R,3R,4R,4aS,5'R)-5'-(furan-3-yl)-1-hydroxy-8-(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one
SMILESC[C@@H]1C[C@@H](O)C2=C(CO)CCC[C@@H]2[C@@]12C[C@H](c1ccoc1)OC2=O
InChIInChI=1S/C19H24O5/c1-11-7-15(21)17-12(9-20)3-2-4-14(17)19(11)8-16(24-18(19)22)13-5-6-23-10-13/h5-6,10-11,14-16,20-21H,2-4,7-9H2,1H3/t11-,14+,15-,16-,19-/m1/s1
InChIKeyNQFQJZXPCAHOPD-DHMALTNQSA-N
MW332.40 g/mol
LogP2.74
Rot. Bonds2

About (1R,3R,4R,4aS,5'R)-5'-(furan-3-yl)-1-hydroxy-8-(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one

(1R,3R,4R,4aS,5'R)-5'-(furan-3-yl)-1-hydroxy-8-(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one (PubChem CID 10735323) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1R,3R,4R,4aS,5'R)-5'-(furan-3-yl)-1-hydroxy-8-(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one.

Molecular Properties

Compound Name(1R,3R,4R,4aS,5'R)-5'-(furan-3-yl)-1-hydroxy-8-(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one
PubChem CID10735323
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name(1R,3R,4R,4aS,5'R)-5'-(furan-3-yl)-1-hydroxy-8-(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one
SMILESC[C@@H]1C[C@@H](O)C2=C(CO)CCC[C@@H]2[C@@]12C[C@H](c1ccoc1)OC2=O
InChIInChI=1S/C19H24O5/c1-11-7-15(21)17-12(9-20)3-2-4-14(17)19(11)8-16(24-18(19)22)13-5-6-23-10-13/h5-6,10-11,14-16,20-21H,2-4,7-9H2,1H3/t11-,14+,15-,16-,19-/m1/s1
InChIKeyNQFQJZXPCAHOPD-DHMALTNQSA-N
XLogP2.74
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3R,4R,4aS,5'R)-5'-(furan-3-yl)-1-hydroxy-8-(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one with MolForge

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Related Compounds

[(1R,3R,4R,4aS)-5'-(furan-3-yl)-8-(hydroxymethyl)-3-methyl-2'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-1-yl] acetate
CID 23928128
(1S,4R,5'R,8R,9R,10R,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodecane-9,3'-oxolane]-2',3-dione
CID 162992215
5'-(furan-3-yl)-1-hydroxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione
CID 156602876
5'-(furan-3-yl)-2-hydroxy-11-(hydroxymethyl)-4-methylspiro[9-oxatricyclo[6.2.2.01,6]dodec-11-ene-5,3'-oxolane]-2'-one
CID 163095198
(4aS,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethylspiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-2,2'-dione
CID 165413755
(2aR,4S,5'S,5aS,6S,7S,9R,9aR)-5'-(furan-3-yl)-4,9-dihydroxy-2a-(hydroxymethyl)-7-methylspiro[1,3,4,5,5a,7,8,9-octahydronaphtho[1,8a-b]oxete-6,3'-oxolane]-2'-one
CID 163021247
[(1R,3S,4S,4aS,5'R,8aS)-5'-(furan-3-yl)-8,8a-bis(hydroxymethyl)-3-methyl-2'-oxospiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-1-yl] acetate
CID 162809187
(1S,3S,5S,5'S,6R,7R,9R,10R)-5'-(furan-3-yl)-3-hydroxy-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-dione
CID 636452
5'-(furan-3-yl)-3-hydroxy-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-dione
CID 5259856
CID 11145571
CID 11145571
(1R,5'S,8S,9R,10R)-5'-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione
CID 163195110
dimethyl (1S,2R,4aR,5S,5'R,6S,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 162992763

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,4aS,5'R)-5'-(furan-3-yl)-1-hydroxy-8-(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one?
The IUPAC name of (1R,3R,4R,4aS,5'R)-5'-(furan-3-yl)-1-hydroxy-8-(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one (CID 10735323) is (1R,3R,4R,4aS,5'R)-5'-(furan-3-yl)-1-hydroxy-8-(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one.
What is the SMILES notation for (1R,3R,4R,4aS,5'R)-5'-(furan-3-yl)-1-hydroxy-8-(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one?
The canonical SMILES for (1R,3R,4R,4aS,5'R)-5'-(furan-3-yl)-1-hydroxy-8-(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one is C[C@@H]1C[C@@H](O)C2=C(CO)CCC[C@@H]2[C@@]12C[C@H](c1ccoc1)OC2=O.
What is the InChIKey of (1R,3R,4R,4aS,5'R)-5'-(furan-3-yl)-1-hydroxy-8-(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one?
The InChIKey is NQFQJZXPCAHOPD-DHMALTNQSA-N. The full InChI is InChI=1S/C19H24O5/c1-11-7-15(21)17-12(9-20)3-2-4-14(17)19(11)8-16(24-18(19)22)13-5-6-23-10-13/h5-6,10-11,14-16,20-21H,2-4,7-9H2,1H3/t11-,14+,15-,16-,19-/m1/s1.
What are the key properties of (1R,3R,4R,4aS,5'R)-5'-(furan-3-yl)-1-hydroxy-8-(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one?
(1R,3R,4R,4aS,5'R)-5'-(furan-3-yl)-1-hydroxy-8-(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one has a molecular weight of 332.40 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,4aS,5'R)-5'-(furan-3-yl)-1-hydroxy-8-(hydroxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one is sourced from PubChem (CID 10735323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).