(2R,3S,3aR,4S,6'S,7aS)-2,6'-dihydroxy-2'-(hydroxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione

C15H20O7 — CID 139589909

IUPAC(2R,3S,3aR,4S,6'S,7aS)-2,6'-dihydroxy-2'-(hydroxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione
SMILESC[C@@H]1COC(=O)[C@H]2O[C@@](C)(O)[C@@]3(CC=C(CO)C(=O)[C@H]3O)[C@@H]12
InChIInChI=1S/C15H20O7/c1-7-6-21-13(19)11-9(7)15(14(2,20)22-11)4-3-8(5-16)10(17)12(15)18/h3,7,9,11-12,16,18,20H,4-6H2,1-2H3/t7-,9+,11+,12-,14-,15+/m1/s1
InChIKeyRTTDYIKRWSMBLP-OINMGDQOSA-N
MW312.32 g/mol
LogP-0.86
Rot. Bonds1

About (2R,3S,3aR,4S,6'S,7aS)-2,6'-dihydroxy-2'-(hydroxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione

(2R,3S,3aR,4S,6'S,7aS)-2,6'-dihydroxy-2'-(hydroxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione (PubChem CID 139589909) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is (2R,3S,3aR,4S,6'S,7aS)-2,6'-dihydroxy-2'-(hydroxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione.

Molecular Properties

Compound Name(2R,3S,3aR,4S,6'S,7aS)-2,6'-dihydroxy-2'-(hydroxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione
PubChem CID139589909
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name(2R,3S,3aR,4S,6'S,7aS)-2,6'-dihydroxy-2'-(hydroxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione
SMILESC[C@@H]1COC(=O)[C@H]2O[C@@](C)(O)[C@@]3(CC=C(CO)C(=O)[C@H]3O)[C@@H]12
InChIInChI=1S/C15H20O7/c1-7-6-21-13(19)11-9(7)15(14(2,20)22-11)4-3-8(5-16)10(17)12(15)18/h3,7,9,11-12,16,18,20H,4-6H2,1-2H3/t7-,9+,11+,12-,14-,15+/m1/s1
InChIKeyRTTDYIKRWSMBLP-OINMGDQOSA-N
XLogP-0.86
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S,3aR,4S,6'S,7aS)-2,6'-dihydroxy-2'-(hydroxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aR,4S,6'S,7aS)-2,6'-dihydroxy-2'-(hydroxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione?
The IUPAC name of (2R,3S,3aR,4S,6'S,7aS)-2,6'-dihydroxy-2'-(hydroxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione (CID 139589909) is (2R,3S,3aR,4S,6'S,7aS)-2,6'-dihydroxy-2'-(hydroxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione.
What is the SMILES notation for (2R,3S,3aR,4S,6'S,7aS)-2,6'-dihydroxy-2'-(hydroxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione?
The canonical SMILES for (2R,3S,3aR,4S,6'S,7aS)-2,6'-dihydroxy-2'-(hydroxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione is C[C@@H]1COC(=O)[C@H]2O[C@@](C)(O)[C@@]3(CC=C(CO)C(=O)[C@H]3O)[C@@H]12.
What is the InChIKey of (2R,3S,3aR,4S,6'S,7aS)-2,6'-dihydroxy-2'-(hydroxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione?
The InChIKey is RTTDYIKRWSMBLP-OINMGDQOSA-N. The full InChI is InChI=1S/C15H20O7/c1-7-6-21-13(19)11-9(7)15(14(2,20)22-11)4-3-8(5-16)10(17)12(15)18/h3,7,9,11-12,16,18,20H,4-6H2,1-2H3/t7-,9+,11+,12-,14-,15+/m1/s1.
What are the key properties of (2R,3S,3aR,4S,6'S,7aS)-2,6'-dihydroxy-2'-(hydroxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione?
(2R,3S,3aR,4S,6'S,7aS)-2,6'-dihydroxy-2'-(hydroxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione has a molecular weight of 312.32 g/mol, XLogP of -0.86, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aR,4S,6'S,7aS)-2,6'-dihydroxy-2'-(hydroxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione is sourced from PubChem (CID 139589909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).