(2R,3S,3aR,4S,5'R,6'S,7aS)-2,5',6'-trihydroxy-1',2,4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,4'-cyclohexene]-7-one

C15H22O6 — CID 101461293

IUPAC(2R,3S,3aR,4S,5'R,6'S,7aS)-2,5',6'-trihydroxy-1',2,4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,4'-cyclohexene]-7-one
SMILESCC1=CC[C@]2([C@H]3[C@H](C)COC(=O)[C@H]3O[C@@]2(C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H22O6/c1-7-4-5-15(12(17)10(7)16)9-8(2)6-20-13(18)11(9)21-14(15,3)19/h4,8-12,16-17,19H,5-6H2,1-3H3/t8-,9+,10+,11+,12+,14-,15+/m1/s1
InChIKeyACFYJUDPZWXDFR-SWXINMIGSA-N
MW298.34 g/mol
LogP-0.04
Rot. Bonds

About (2R,3S,3aR,4S,5'R,6'S,7aS)-2,5',6'-trihydroxy-1',2,4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,4'-cyclohexene]-7-one

(2R,3S,3aR,4S,5'R,6'S,7aS)-2,5',6'-trihydroxy-1',2,4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,4'-cyclohexene]-7-one (PubChem CID 101461293) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2R,3S,3aR,4S,5'R,6'S,7aS)-2,5',6'-trihydroxy-1',2,4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,4'-cyclohexene]-7-one.

Molecular Properties

Compound Name(2R,3S,3aR,4S,5'R,6'S,7aS)-2,5',6'-trihydroxy-1',2,4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,4'-cyclohexene]-7-one
PubChem CID101461293
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name(2R,3S,3aR,4S,5'R,6'S,7aS)-2,5',6'-trihydroxy-1',2,4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,4'-cyclohexene]-7-one
SMILESCC1=CC[C@]2([C@H]3[C@H](C)COC(=O)[C@H]3O[C@@]2(C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H22O6/c1-7-4-5-15(12(17)10(7)16)9-8(2)6-20-13(18)11(9)21-14(15,3)19/h4,8-12,16-17,19H,5-6H2,1-3H3/t8-,9+,10+,11+,12+,14-,15+/m1/s1
InChIKeyACFYJUDPZWXDFR-SWXINMIGSA-N
XLogP-0.04
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S,3aR,4S,5'R,6'S,7aS)-2,5',6'-trihydroxy-1',2,4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,4'-cyclohexene]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aR,4S,5'R,6'S,7aS)-2,5',6'-trihydroxy-1',2,4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,4'-cyclohexene]-7-one?
The IUPAC name of (2R,3S,3aR,4S,5'R,6'S,7aS)-2,5',6'-trihydroxy-1',2,4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,4'-cyclohexene]-7-one (CID 101461293) is (2R,3S,3aR,4S,5'R,6'S,7aS)-2,5',6'-trihydroxy-1',2,4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,4'-cyclohexene]-7-one.
What is the SMILES notation for (2R,3S,3aR,4S,5'R,6'S,7aS)-2,5',6'-trihydroxy-1',2,4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,4'-cyclohexene]-7-one?
The canonical SMILES for (2R,3S,3aR,4S,5'R,6'S,7aS)-2,5',6'-trihydroxy-1',2,4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,4'-cyclohexene]-7-one is CC1=CC[C@]2([C@H]3[C@H](C)COC(=O)[C@H]3O[C@@]2(C)O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,3aR,4S,5'R,6'S,7aS)-2,5',6'-trihydroxy-1',2,4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,4'-cyclohexene]-7-one?
The InChIKey is ACFYJUDPZWXDFR-SWXINMIGSA-N. The full InChI is InChI=1S/C15H22O6/c1-7-4-5-15(12(17)10(7)16)9-8(2)6-20-13(18)11(9)21-14(15,3)19/h4,8-12,16-17,19H,5-6H2,1-3H3/t8-,9+,10+,11+,12+,14-,15+/m1/s1.
What are the key properties of (2R,3S,3aR,4S,5'R,6'S,7aS)-2,5',6'-trihydroxy-1',2,4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,4'-cyclohexene]-7-one?
(2R,3S,3aR,4S,5'R,6'S,7aS)-2,5',6'-trihydroxy-1',2,4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,4'-cyclohexene]-7-one has a molecular weight of 298.34 g/mol, XLogP of -0.04, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aR,4S,5'R,6'S,7aS)-2,5',6'-trihydroxy-1',2,4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,4'-cyclohexene]-7-one is sourced from PubChem (CID 101461293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).