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

C17H24O7 — CID 139589910

IUPAC(2R,3S,3aR,4S,6'S,7aS)-6'-hydroxy-2-methoxy-2'-(methoxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione
SMILESCOCC1=CC[C@]2([C@H]3[C@H](C)COC(=O)[C@H]3O[C@@]2(C)OC)[C@H](O)C1=O
InChIInChI=1S/C17H24O7/c1-9-7-23-15(20)13-11(9)17(16(2,22-4)24-13)6-5-10(8-21-3)12(18)14(17)19/h5,9,11,13-14,19H,6-8H2,1-4H3/t9-,11+,13+,14-,16-,17+/m1/s1
InChIKeyCFJPOVPOQRGAEZ-CNORLRFSSA-N
MW340.37 g/mol
LogP0.45
Rot. Bonds3

About (2R,3S,3aR,4S,6'S,7aS)-6'-hydroxy-2-methoxy-2'-(methoxymethyl)-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)-6'-hydroxy-2-methoxy-2'-(methoxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione (PubChem CID 139589910) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is (2R,3S,3aR,4S,6'S,7aS)-6'-hydroxy-2-methoxy-2'-(methoxymethyl)-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)-6'-hydroxy-2-methoxy-2'-(methoxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione
PubChem CID139589910
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Name(2R,3S,3aR,4S,6'S,7aS)-6'-hydroxy-2-methoxy-2'-(methoxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione
SMILESCOCC1=CC[C@]2([C@H]3[C@H](C)COC(=O)[C@H]3O[C@@]2(C)OC)[C@H](O)C1=O
InChIInChI=1S/C17H24O7/c1-9-7-23-15(20)13-11(9)17(16(2,22-4)24-13)6-5-10(8-21-3)12(18)14(17)19/h5,9,11,13-14,19H,6-8H2,1-4H3/t9-,11+,13+,14-,16-,17+/m1/s1
InChIKeyCFJPOVPOQRGAEZ-CNORLRFSSA-N
XLogP0.45
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3S,3aR,4S,6'S,7aS)-6'-hydroxy-2-methoxy-2'-(methoxymethyl)-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)-6'-hydroxy-2-methoxy-2'-(methoxymethyl)-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)-6'-hydroxy-2-methoxy-2'-(methoxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione (CID 139589910) is (2R,3S,3aR,4S,6'S,7aS)-6'-hydroxy-2-methoxy-2'-(methoxymethyl)-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)-6'-hydroxy-2-methoxy-2'-(methoxymethyl)-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)-6'-hydroxy-2-methoxy-2'-(methoxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione is COCC1=CC[C@]2([C@H]3[C@H](C)COC(=O)[C@H]3O[C@@]2(C)OC)[C@H](O)C1=O.
What is the InChIKey of (2R,3S,3aR,4S,6'S,7aS)-6'-hydroxy-2-methoxy-2'-(methoxymethyl)-2,4-dimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione?
The InChIKey is CFJPOVPOQRGAEZ-CNORLRFSSA-N. The full InChI is InChI=1S/C17H24O7/c1-9-7-23-15(20)13-11(9)17(16(2,22-4)24-13)6-5-10(8-21-3)12(18)14(17)19/h5,9,11,13-14,19H,6-8H2,1-4H3/t9-,11+,13+,14-,16-,17+/m1/s1.
What are the key properties of (2R,3S,3aR,4S,6'S,7aS)-6'-hydroxy-2-methoxy-2'-(methoxymethyl)-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)-6'-hydroxy-2-methoxy-2'-(methoxymethyl)-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 340.37 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aR,4S,6'S,7aS)-6'-hydroxy-2-methoxy-2'-(methoxymethyl)-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 139589910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).