(3S,4R,5R,6S,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one

C17H24O6 — CID 127047750

IUPAC(3S,4R,5R,6S,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one
SMILESCCC/C=C/C=C/[C@@H]1C=C[C@@H](O)[C@@H](O)[C@]12C(=O)O[C@](C)(O)[C@@H]2O
InChIInChI=1S/C17H24O6/c1-3-4-5-6-7-8-11-9-10-12(18)13(19)17(11)14(20)16(2,22)23-15(17)21/h5-14,18-20,22H,3-4H2,1-2H3/b6-5+,8-7+/t11-,12-,13-,14+,16+,17-/m1/s1
InChIKeyAYLNONFLEIPHJO-NCCAEEAXSA-N
MW324.37 g/mol
LogP0.42
Rot. Bonds4

About (3S,4R,5R,6S,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one

(3S,4R,5R,6S,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one (PubChem CID 127047750) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is (3S,4R,5R,6S,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one.

Molecular Properties

Compound Name(3S,4R,5R,6S,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one
PubChem CID127047750
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(3S,4R,5R,6S,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one
SMILESCCC/C=C/C=C/[C@@H]1C=C[C@@H](O)[C@@H](O)[C@]12C(=O)O[C@](C)(O)[C@@H]2O
InChIInChI=1S/C17H24O6/c1-3-4-5-6-7-8-11-9-10-12(18)13(19)17(11)14(20)16(2,22)23-15(17)21/h5-14,18-20,22H,3-4H2,1-2H3/b6-5+,8-7+/t11-,12-,13-,14+,16+,17-/m1/s1
InChIKeyAYLNONFLEIPHJO-NCCAEEAXSA-N
XLogP0.42
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one?
The IUPAC name of (3S,4R,5R,6S,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one (CID 127047750) is (3S,4R,5R,6S,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one.
What is the SMILES notation for (3S,4R,5R,6S,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one?
The canonical SMILES for (3S,4R,5R,6S,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one is CCC/C=C/C=C/[C@@H]1C=C[C@@H](O)[C@@H](O)[C@]12C(=O)O[C@](C)(O)[C@@H]2O.
What is the InChIKey of (3S,4R,5R,6S,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one?
The InChIKey is AYLNONFLEIPHJO-NCCAEEAXSA-N. The full InChI is InChI=1S/C17H24O6/c1-3-4-5-6-7-8-11-9-10-12(18)13(19)17(11)14(20)16(2,22)23-15(17)21/h5-14,18-20,22H,3-4H2,1-2H3/b6-5+,8-7+/t11-,12-,13-,14+,16+,17-/m1/s1.
What are the key properties of (3S,4R,5R,6S,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one?
(3S,4R,5R,6S,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one has a molecular weight of 324.37 g/mol, XLogP of 0.42, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-3,4,6,7-tetrahydroxy-3-methyl-2-oxaspiro[4.5]dec-8-en-1-one is sourced from PubChem (CID 127047750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).