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

C17H24O7 — CID 139589908

IUPAC[(1'S,2R,2'S,3S,3aR,4S,7aS)-2,2'-dihydroxy-2,3',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)C(C)=CC[C@]12[C@H]1[C@H](C)COC(=O)[C@H]1O[C@@]2(C)O
InChIInChI=1S/C17H24O7/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/h5,9,11-14,19,21H,6-7H2,1-4H3/t9-,11+,12+,13+,14-,16-,17+/m1/s1
InChIKeyYCSRFLMEGDYMGX-DSFMCHPJSA-N
MW340.37 g/mol
LogP0.53
Rot. Bonds1

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

[(1'S,2R,2'S,3S,3aR,4S,7aS)-2,2'-dihydroxy-2,3',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate (PubChem CID 139589908) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is [(1'S,2R,2'S,3S,3aR,4S,7aS)-2,2'-dihydroxy-2,3',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate.

Molecular Properties

Compound Name[(1'S,2R,2'S,3S,3aR,4S,7aS)-2,2'-dihydroxy-2,3',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate
PubChem CID139589908
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Name[(1'S,2R,2'S,3S,3aR,4S,7aS)-2,2'-dihydroxy-2,3',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)C(C)=CC[C@]12[C@H]1[C@H](C)COC(=O)[C@H]1O[C@@]2(C)O
InChIInChI=1S/C17H24O7/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/h5,9,11-14,19,21H,6-7H2,1-4H3/t9-,11+,12+,13+,14-,16-,17+/m1/s1
InChIKeyYCSRFLMEGDYMGX-DSFMCHPJSA-N
XLogP0.53
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1'S,2R,2'S,3S,3aR,4S,7aS)-2,2'-dihydroxy-2,3',4-trimethyl-7-oxospiro[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 [(1'S,2R,2'S,3S,3aR,4S,7aS)-2,2'-dihydroxy-2,3',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate?
The IUPAC name of [(1'S,2R,2'S,3S,3aR,4S,7aS)-2,2'-dihydroxy-2,3',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate (CID 139589908) is [(1'S,2R,2'S,3S,3aR,4S,7aS)-2,2'-dihydroxy-2,3',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate.
What is the SMILES notation for [(1'S,2R,2'S,3S,3aR,4S,7aS)-2,2'-dihydroxy-2,3',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate?
The canonical SMILES for [(1'S,2R,2'S,3S,3aR,4S,7aS)-2,2'-dihydroxy-2,3',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)C(C)=CC[C@]12[C@H]1[C@H](C)COC(=O)[C@H]1O[C@@]2(C)O.
What is the InChIKey of [(1'S,2R,2'S,3S,3aR,4S,7aS)-2,2'-dihydroxy-2,3',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate?
The InChIKey is YCSRFLMEGDYMGX-DSFMCHPJSA-N. The full InChI is InChI=1S/C17H24O7/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/h5,9,11-14,19,21H,6-7H2,1-4H3/t9-,11+,12+,13+,14-,16-,17+/m1/s1.
What are the key properties of [(1'S,2R,2'S,3S,3aR,4S,7aS)-2,2'-dihydroxy-2,3',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate?
[(1'S,2R,2'S,3S,3aR,4S,7aS)-2,2'-dihydroxy-2,3',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate has a molecular weight of 340.37 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,2R,2'S,3S,3aR,4S,7aS)-2,2'-dihydroxy-2,3',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate is sourced from PubChem (CID 139589908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).