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

C19H26O8 — CID 11825120

IUPAC[(1'S,2R,3S,3aR,4S,6'S,7aS)-6'-acetyloxy-2-hydroxy-2,2',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1'-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)=CC[C@]12[C@H]1[C@H](C)COC(=O)[C@H]1O[C@@]2(C)O
InChIInChI=1S/C19H26O8/c1-9-6-7-19(16(26-12(4)21)14(9)25-11(3)20)13-10(2)8-24-17(22)15(13)27-18(19,5)23/h6,10,13-16,23H,7-8H2,1-5H3/t10-,13+,14+,15+,16-,18-,19+/m1/s1
InChIKeyOAMXBKFTDLDKCN-QKVVFIBJSA-N
MW382.41 g/mol
LogP1.10
Rot. Bonds2

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

[(1'S,2R,3S,3aR,4S,6'S,7aS)-6'-acetyloxy-2-hydroxy-2,2',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1'-yl] acetate (PubChem CID 11825120) has the molecular formula C19H26O8 and a molecular weight of 382.41 g/mol. Its IUPAC name is [(1'S,2R,3S,3aR,4S,6'S,7aS)-6'-acetyloxy-2-hydroxy-2,2',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1'-yl] acetate.

Molecular Properties

Compound Name[(1'S,2R,3S,3aR,4S,6'S,7aS)-6'-acetyloxy-2-hydroxy-2,2',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1'-yl] acetate
PubChem CID11825120
Molecular FormulaC19H26O8
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name[(1'S,2R,3S,3aR,4S,6'S,7aS)-6'-acetyloxy-2-hydroxy-2,2',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1'-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)=CC[C@]12[C@H]1[C@H](C)COC(=O)[C@H]1O[C@@]2(C)O
InChIInChI=1S/C19H26O8/c1-9-6-7-19(16(26-12(4)21)14(9)25-11(3)20)13-10(2)8-24-17(22)15(13)27-18(19,5)23/h6,10,13-16,23H,7-8H2,1-5H3/t10-,13+,14+,15+,16-,18-,19+/m1/s1
InChIKeyOAMXBKFTDLDKCN-QKVVFIBJSA-N
XLogP1.10
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(1'S,2R,3S,3aR,4S,6'S,7aS)-6'-acetyloxy-2-hydroxy-2,2',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1'-yl] acetate?
The IUPAC name of [(1'S,2R,3S,3aR,4S,6'S,7aS)-6'-acetyloxy-2-hydroxy-2,2',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1'-yl] acetate (CID 11825120) is [(1'S,2R,3S,3aR,4S,6'S,7aS)-6'-acetyloxy-2-hydroxy-2,2',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1'-yl] acetate.
What is the SMILES notation for [(1'S,2R,3S,3aR,4S,6'S,7aS)-6'-acetyloxy-2-hydroxy-2,2',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1'-yl] acetate?
The canonical SMILES for [(1'S,2R,3S,3aR,4S,6'S,7aS)-6'-acetyloxy-2-hydroxy-2,2',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1'-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=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,3S,3aR,4S,6'S,7aS)-6'-acetyloxy-2-hydroxy-2,2',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1'-yl] acetate?
The InChIKey is OAMXBKFTDLDKCN-QKVVFIBJSA-N. The full InChI is InChI=1S/C19H26O8/c1-9-6-7-19(16(26-12(4)21)14(9)25-11(3)20)13-10(2)8-24-17(22)15(13)27-18(19,5)23/h6,10,13-16,23H,7-8H2,1-5H3/t10-,13+,14+,15+,16-,18-,19+/m1/s1.
What are the key properties of [(1'S,2R,3S,3aR,4S,6'S,7aS)-6'-acetyloxy-2-hydroxy-2,2',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1'-yl] acetate?
[(1'S,2R,3S,3aR,4S,6'S,7aS)-6'-acetyloxy-2-hydroxy-2,2',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1'-yl] acetate has a molecular weight of 382.41 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,2R,3S,3aR,4S,6'S,7aS)-6'-acetyloxy-2-hydroxy-2,2',4-trimethyl-7-oxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1'-yl] acetate is sourced from PubChem (CID 11825120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).