(5R,6S,7S,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione

C17H20O5 — CID 163040650

IUPAC(5R,6S,7S,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione
SMILESC=C1OC(=O)[C@@]2(C1=O)[C@H](O)[C@@H](O)C=C[C@H]2/C=C/C=C/CCC
InChIInChI=1S/C17H20O5/c1-3-4-5-6-7-8-12-9-10-13(18)15(20)17(12)14(19)11(2)22-16(17)21/h5-10,12-13,15,18,20H,2-4H2,1H3/b6-5+,8-7+/t12-,13+,15-,17+/m1/s1
InChIKeyGIXMLHVPEUCNBI-ZJEWQDOFSA-N
MW304.34 g/mol
LogP1.43
Rot. Bonds4

About (5R,6S,7S,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione

(5R,6S,7S,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione (PubChem CID 163040650) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is (5R,6S,7S,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione.

Molecular Properties

Compound Name(5R,6S,7S,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione
PubChem CID163040650
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(5R,6S,7S,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione
SMILESC=C1OC(=O)[C@@]2(C1=O)[C@H](O)[C@@H](O)C=C[C@H]2/C=C/C=C/CCC
InChIInChI=1S/C17H20O5/c1-3-4-5-6-7-8-12-9-10-13(18)15(20)17(12)14(19)11(2)22-16(17)21/h5-10,12-13,15,18,20H,2-4H2,1H3/b6-5+,8-7+/t12-,13+,15-,17+/m1/s1
InChIKeyGIXMLHVPEUCNBI-ZJEWQDOFSA-N
XLogP1.43
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5R,6S,7S,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione?
The IUPAC name of (5R,6S,7S,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione (CID 163040650) is (5R,6S,7S,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione.
What is the SMILES notation for (5R,6S,7S,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione?
The canonical SMILES for (5R,6S,7S,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione is C=C1OC(=O)[C@@]2(C1=O)[C@H](O)[C@@H](O)C=C[C@H]2/C=C/C=C/CCC.
What is the InChIKey of (5R,6S,7S,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione?
The InChIKey is GIXMLHVPEUCNBI-ZJEWQDOFSA-N. The full InChI is InChI=1S/C17H20O5/c1-3-4-5-6-7-8-12-9-10-13(18)15(20)17(12)14(19)11(2)22-16(17)21/h5-10,12-13,15,18,20H,2-4H2,1H3/b6-5+,8-7+/t12-,13+,15-,17+/m1/s1.
What are the key properties of (5R,6S,7S,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione?
(5R,6S,7S,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione has a molecular weight of 304.34 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione is sourced from PubChem (CID 163040650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).