(2R,3S,3aS,5S,6aR)-2-methyl-3-phenylmethoxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one

C17H18O5 — CID 56925398

IUPAC(2R,3S,3aS,5S,6aR)-2-methyl-3-phenylmethoxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one
SMILESC[C@H]1O[C@@H]2C[C@]3(C=CC(=O)O3)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C17H18O5/c1-11-15(19-10-12-5-3-2-4-6-12)16-13(20-11)9-17(22-16)8-7-14(18)21-17/h2-8,11,13,15-16H,9-10H2,1H3/t11-,13-,15+,16+,17+/m1/s1
InChIKeyIRNABUWNTZZGHZ-KZTGHSNKSA-N
MW302.33 g/mol
LogP1.96
Rot. Bonds3

About (2R,3S,3aS,5S,6aR)-2-methyl-3-phenylmethoxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one

(2R,3S,3aS,5S,6aR)-2-methyl-3-phenylmethoxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one (PubChem CID 56925398) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2R,3S,3aS,5S,6aR)-2-methyl-3-phenylmethoxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one.

Molecular Properties

Compound Name(2R,3S,3aS,5S,6aR)-2-methyl-3-phenylmethoxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one
PubChem CID56925398
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name(2R,3S,3aS,5S,6aR)-2-methyl-3-phenylmethoxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one
SMILESC[C@H]1O[C@@H]2C[C@]3(C=CC(=O)O3)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C17H18O5/c1-11-15(19-10-12-5-3-2-4-6-12)16-13(20-11)9-17(22-16)8-7-14(18)21-17/h2-8,11,13,15-16H,9-10H2,1H3/t11-,13-,15+,16+,17+/m1/s1
InChIKeyIRNABUWNTZZGHZ-KZTGHSNKSA-N
XLogP1.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,3S,3aS,5S,6aR)-2-methyl-3-phenylmethoxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aS,5S,6aR)-2-methyl-3-phenylmethoxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one?
The IUPAC name of (2R,3S,3aS,5S,6aR)-2-methyl-3-phenylmethoxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one (CID 56925398) is (2R,3S,3aS,5S,6aR)-2-methyl-3-phenylmethoxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one.
What is the SMILES notation for (2R,3S,3aS,5S,6aR)-2-methyl-3-phenylmethoxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one?
The canonical SMILES for (2R,3S,3aS,5S,6aR)-2-methyl-3-phenylmethoxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one is C[C@H]1O[C@@H]2C[C@]3(C=CC(=O)O3)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3S,3aS,5S,6aR)-2-methyl-3-phenylmethoxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one?
The InChIKey is IRNABUWNTZZGHZ-KZTGHSNKSA-N. The full InChI is InChI=1S/C17H18O5/c1-11-15(19-10-12-5-3-2-4-6-12)16-13(20-11)9-17(22-16)8-7-14(18)21-17/h2-8,11,13,15-16H,9-10H2,1H3/t11-,13-,15+,16+,17+/m1/s1.
What are the key properties of (2R,3S,3aS,5S,6aR)-2-methyl-3-phenylmethoxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one?
(2R,3S,3aS,5S,6aR)-2-methyl-3-phenylmethoxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one has a molecular weight of 302.33 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aS,5S,6aR)-2-methyl-3-phenylmethoxyspiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,5'-furan]-2'-one is sourced from PubChem (CID 56925398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).