(2R)-2-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-1-[(1R,3'R,5R,6R,7S)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylbut-3-en-1-one

C28H40O5 — CID 14412726

IUPAC(2R)-2-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-1-[(1R,3'R,5R,6R,7S)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylbut-3-en-1-one
SMILESC=C(C)[C@@H](Cc1cc(OC)cc(C)c1O)C(=O)[C@H]1[C@@]2(C[C@@H](O)C(C)(C)O2)[C@]2(C)CCC[C@]12C
InChIInChI=1S/C28H40O5/c1-16(2)20(14-18-13-19(32-8)12-17(3)22(18)30)23(31)24-26(6)10-9-11-27(26,7)28(24)15-21(29)25(4,5)33-28/h12-13,20-21,24,29-30H,1,9-11,14-15H2,2-8H3/t20-,21-,24-,26-,27-,28+/m1/s1
InChIKeyWQCXZBSIYMMXSJ-HRGIGPQESA-N
MW456.62 g/mol
LogP5.14
Rot. Bonds6

About (2R)-2-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-1-[(1R,3'R,5R,6R,7S)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylbut-3-en-1-one

(2R)-2-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-1-[(1R,3'R,5R,6R,7S)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylbut-3-en-1-one (PubChem CID 14412726) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is (2R)-2-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-1-[(1R,3'R,5R,6R,7S)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name(2R)-2-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-1-[(1R,3'R,5R,6R,7S)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylbut-3-en-1-one
PubChem CID14412726
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name(2R)-2-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-1-[(1R,3'R,5R,6R,7S)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylbut-3-en-1-one
SMILESC=C(C)[C@@H](Cc1cc(OC)cc(C)c1O)C(=O)[C@H]1[C@@]2(C[C@@H](O)C(C)(C)O2)[C@]2(C)CCC[C@]12C
InChIInChI=1S/C28H40O5/c1-16(2)20(14-18-13-19(32-8)12-17(3)22(18)30)23(31)24-26(6)10-9-11-27(26,7)28(24)15-21(29)25(4,5)33-28/h12-13,20-21,24,29-30H,1,9-11,14-15H2,2-8H3/t20-,21-,24-,26-,27-,28+/m1/s1
InChIKeyWQCXZBSIYMMXSJ-HRGIGPQESA-N
XLogP5.14
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-1-[(1R,3'R,5R,6R,7S)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylbut-3-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-1-[(1R,3'R,5R,6R,7S)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylbut-3-en-1-one?
The IUPAC name of (2R)-2-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-1-[(1R,3'R,5R,6R,7S)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylbut-3-en-1-one (CID 14412726) is (2R)-2-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-1-[(1R,3'R,5R,6R,7S)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylbut-3-en-1-one.
What is the SMILES notation for (2R)-2-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-1-[(1R,3'R,5R,6R,7S)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylbut-3-en-1-one?
The canonical SMILES for (2R)-2-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-1-[(1R,3'R,5R,6R,7S)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylbut-3-en-1-one is C=C(C)[C@@H](Cc1cc(OC)cc(C)c1O)C(=O)[C@H]1[C@@]2(C[C@@H](O)C(C)(C)O2)[C@]2(C)CCC[C@]12C.
What is the InChIKey of (2R)-2-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-1-[(1R,3'R,5R,6R,7S)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylbut-3-en-1-one?
The InChIKey is WQCXZBSIYMMXSJ-HRGIGPQESA-N. The full InChI is InChI=1S/C28H40O5/c1-16(2)20(14-18-13-19(32-8)12-17(3)22(18)30)23(31)24-26(6)10-9-11-27(26,7)28(24)15-21(29)25(4,5)33-28/h12-13,20-21,24,29-30H,1,9-11,14-15H2,2-8H3/t20-,21-,24-,26-,27-,28+/m1/s1.
What are the key properties of (2R)-2-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-1-[(1R,3'R,5R,6R,7S)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylbut-3-en-1-one?
(2R)-2-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-1-[(1R,3'R,5R,6R,7S)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylbut-3-en-1-one has a molecular weight of 456.62 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-1-[(1R,3'R,5R,6R,7S)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylbut-3-en-1-one is sourced from PubChem (CID 14412726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).