[(2R,3S)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate

C17H22O7 — CID 146158997

IUPAC[(2R,3S)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate
SMILESCC(=O)OC1C(=O)C(C)=CC[C@]12C1C(C)COC(=O)C1O[C@@]2(C)O
InChIInChI=1S/C17H22O7/c1-8-5-6-17(14(12(8)19)23-10(3)18)11-9(2)7-22-15(20)13(11)24-16(17,4)21/h5,9,11,13-14,21H,6-7H2,1-4H3/t9?,11?,13?,14?,16-,17+/m1/s1
InChIKeyRFOIMKJJHPMORA-ADAZOBPHSA-N
MW338.36 g/mol
LogP0.74
Rot. Bonds1

About [(2R,3S)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate

[(2R,3S)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate (PubChem CID 146158997) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is [(2R,3S)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate
PubChem CID146158997
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Name[(2R,3S)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate
SMILESCC(=O)OC1C(=O)C(C)=CC[C@]12C1C(C)COC(=O)C1O[C@@]2(C)O
InChIInChI=1S/C17H22O7/c1-8-5-6-17(14(12(8)19)23-10(3)18)11-9(2)7-22-15(20)13(11)24-16(17,4)21/h5,9,11,13-14,21H,6-7H2,1-4H3/t9?,11?,13?,14?,16-,17+/m1/s1
InChIKeyRFOIMKJJHPMORA-ADAZOBPHSA-N
XLogP0.74
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3S)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate?
The IUPAC name of [(2R,3S)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate (CID 146158997) is [(2R,3S)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate.
What is the SMILES notation for [(2R,3S)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate?
The canonical SMILES for [(2R,3S)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate is CC(=O)OC1C(=O)C(C)=CC[C@]12C1C(C)COC(=O)C1O[C@@]2(C)O.
What is the InChIKey of [(2R,3S)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate?
The InChIKey is RFOIMKJJHPMORA-ADAZOBPHSA-N. The full InChI is InChI=1S/C17H22O7/c1-8-5-6-17(14(12(8)19)23-10(3)18)11-9(2)7-22-15(20)13(11)24-16(17,4)21/h5,9,11,13-14,21H,6-7H2,1-4H3/t9?,11?,13?,14?,16-,17+/m1/s1.
What are the key properties of [(2R,3S)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate?
[(2R,3S)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate has a molecular weight of 338.36 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate is sourced from PubChem (CID 146158997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).