(4R,5R,6R,7R,10R)-4,6,7-trihydroxy-10-[(E,3R,5S,6R)-6-hydroxy-3,5-dimethylhept-1-enyl]-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one

C19H28O6 — CID 46207398

IUPAC(4R,5R,6R,7R,10R)-4,6,7-trihydroxy-10-[(E,3R,5S,6R)-6-hydroxy-3,5-dimethylhept-1-enyl]-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one
SMILESC=C1OC(=O)[C@@]2([C@H](/C=C/[C@H](C)C[C@H](C)[C@@H](C)O)C=C[C@@H](O)[C@@H]2O)[C@H]1O
InChIInChI=1S/C19H28O6/c1-10(9-11(2)12(3)20)5-6-14-7-8-15(21)17(23)19(14)16(22)13(4)25-18(19)24/h5-8,10-12,14-17,20-23H,4,9H2,1-3H3/b6-5+/t10-,11-,12+,14+,15+,16-,17-,19-/m0/s1
InChIKeySMJOYDRWSIYUPI-FZCVXSTPSA-N
MW352.43 g/mol
LogP0.91
Rot. Bonds5

About (4R,5R,6R,7R,10R)-4,6,7-trihydroxy-10-[(E,3R,5S,6R)-6-hydroxy-3,5-dimethylhept-1-enyl]-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one

(4R,5R,6R,7R,10R)-4,6,7-trihydroxy-10-[(E,3R,5S,6R)-6-hydroxy-3,5-dimethylhept-1-enyl]-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one (PubChem CID 46207398) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is (4R,5R,6R,7R,10R)-4,6,7-trihydroxy-10-[(E,3R,5S,6R)-6-hydroxy-3,5-dimethylhept-1-enyl]-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one.

Molecular Properties

Compound Name(4R,5R,6R,7R,10R)-4,6,7-trihydroxy-10-[(E,3R,5S,6R)-6-hydroxy-3,5-dimethylhept-1-enyl]-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one
PubChem CID46207398
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name(4R,5R,6R,7R,10R)-4,6,7-trihydroxy-10-[(E,3R,5S,6R)-6-hydroxy-3,5-dimethylhept-1-enyl]-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one
SMILESC=C1OC(=O)[C@@]2([C@H](/C=C/[C@H](C)C[C@H](C)[C@@H](C)O)C=C[C@@H](O)[C@@H]2O)[C@H]1O
InChIInChI=1S/C19H28O6/c1-10(9-11(2)12(3)20)5-6-14-7-8-15(21)17(23)19(14)16(22)13(4)25-18(19)24/h5-8,10-12,14-17,20-23H,4,9H2,1-3H3/b6-5+/t10-,11-,12+,14+,15+,16-,17-,19-/m0/s1
InChIKeySMJOYDRWSIYUPI-FZCVXSTPSA-N
XLogP0.91
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,5R,6R,7R,10R)-4,6,7-trihydroxy-10-[(E,3R,5S,6R)-6-hydroxy-3,5-dimethylhept-1-enyl]-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R,7R,10R)-4,6,7-trihydroxy-10-[(E,3R,5S,6R)-6-hydroxy-3,5-dimethylhept-1-enyl]-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one?
The IUPAC name of (4R,5R,6R,7R,10R)-4,6,7-trihydroxy-10-[(E,3R,5S,6R)-6-hydroxy-3,5-dimethylhept-1-enyl]-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one (CID 46207398) is (4R,5R,6R,7R,10R)-4,6,7-trihydroxy-10-[(E,3R,5S,6R)-6-hydroxy-3,5-dimethylhept-1-enyl]-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one.
What is the SMILES notation for (4R,5R,6R,7R,10R)-4,6,7-trihydroxy-10-[(E,3R,5S,6R)-6-hydroxy-3,5-dimethylhept-1-enyl]-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one?
The canonical SMILES for (4R,5R,6R,7R,10R)-4,6,7-trihydroxy-10-[(E,3R,5S,6R)-6-hydroxy-3,5-dimethylhept-1-enyl]-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one is C=C1OC(=O)[C@@]2([C@H](/C=C/[C@H](C)C[C@H](C)[C@@H](C)O)C=C[C@@H](O)[C@@H]2O)[C@H]1O.
What is the InChIKey of (4R,5R,6R,7R,10R)-4,6,7-trihydroxy-10-[(E,3R,5S,6R)-6-hydroxy-3,5-dimethylhept-1-enyl]-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one?
The InChIKey is SMJOYDRWSIYUPI-FZCVXSTPSA-N. The full InChI is InChI=1S/C19H28O6/c1-10(9-11(2)12(3)20)5-6-14-7-8-15(21)17(23)19(14)16(22)13(4)25-18(19)24/h5-8,10-12,14-17,20-23H,4,9H2,1-3H3/b6-5+/t10-,11-,12+,14+,15+,16-,17-,19-/m0/s1.
What are the key properties of (4R,5R,6R,7R,10R)-4,6,7-trihydroxy-10-[(E,3R,5S,6R)-6-hydroxy-3,5-dimethylhept-1-enyl]-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one?
(4R,5R,6R,7R,10R)-4,6,7-trihydroxy-10-[(E,3R,5S,6R)-6-hydroxy-3,5-dimethylhept-1-enyl]-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one has a molecular weight of 352.43 g/mol, XLogP of 0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R,7R,10R)-4,6,7-trihydroxy-10-[(E,3R,5S,6R)-6-hydroxy-3,5-dimethylhept-1-enyl]-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one is sourced from PubChem (CID 46207398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).