[(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

C21H26O6 — CID 23928128

IUPAC[(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
SMILESCC(=O)O[C@@H]1C[C@@H](C)[C@]2(CC(c3ccoc3)OC2=O)[C@H]2CCCC(CO)=C12
InChIInChI=1S/C21H26O6/c1-12-8-17(26-13(2)23)19-14(10-22)4-3-5-16(19)21(12)9-18(27-20(21)24)15-6-7-25-11-15/h6-7,11-12,16-18,22H,3-5,8-10H2,1-2H3/t12-,16+,17-,18?,21-/m1/s1
InChIKeyALHUQRMRDYAMFZ-RDJOTTTOSA-N
MW374.43 g/mol
LogP3.31
Rot. Bonds3

About [(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

[(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 (PubChem CID 23928128) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID23928128
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1C[C@@H](C)[C@]2(CC(c3ccoc3)OC2=O)[C@H]2CCCC(CO)=C12
InChIInChI=1S/C21H26O6/c1-12-8-17(26-13(2)23)19-14(10-22)4-3-5-16(19)21(12)9-18(27-20(21)24)15-6-7-25-11-15/h6-7,11-12,16-18,22H,3-5,8-10H2,1-2H3/t12-,16+,17-,18?,21-/m1/s1
InChIKeyALHUQRMRDYAMFZ-RDJOTTTOSA-N
XLogP3.31
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1C[C@@H](C)[C@]2(CC(c3ccoc3)OC2=O)[C@H]2CCCC(CO)=C12.
What is the InChIKey of [(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?
The InChIKey is ALHUQRMRDYAMFZ-RDJOTTTOSA-N. The full InChI is InChI=1S/C21H26O6/c1-12-8-17(26-13(2)23)19-14(10-22)4-3-5-16(19)21(12)9-18(27-20(21)24)15-6-7-25-11-15/h6-7,11-12,16-18,22H,3-5,8-10H2,1-2H3/t12-,16+,17-,18?,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 374.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 23928128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).