10-hepta-1,3-dienyl-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one

C17H22O5 — CID 162873077

IUPAC10-hepta-1,3-dienyl-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one
SMILESC=C1OC(=O)C2(C(C=CC=CCCC)C=CC(O)C2O)C1O
InChIInChI=1S/C17H22O5/c1-3-4-5-6-7-8-12-9-10-13(18)15(20)17(12)14(19)11(2)22-16(17)21/h5-10,12-15,18-20H,2-4H2,1H3
InChIKeyLMEOQXMUHQUZJM-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.22
Rot. Bonds4

About 10-hepta-1,3-dienyl-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one

10-hepta-1,3-dienyl-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one (PubChem CID 162873077) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 10-hepta-1,3-dienyl-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one.

Molecular Properties

Compound Name10-hepta-1,3-dienyl-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one
PubChem CID162873077
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name10-hepta-1,3-dienyl-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one
SMILESC=C1OC(=O)C2(C(C=CC=CCCC)C=CC(O)C2O)C1O
InChIInChI=1S/C17H22O5/c1-3-4-5-6-7-8-12-9-10-13(18)15(20)17(12)14(19)11(2)22-16(17)21/h5-10,12-15,18-20H,2-4H2,1H3
InChIKeyLMEOQXMUHQUZJM-UHFFFAOYSA-N
XLogP1.22
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,6R,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 139589589
(4S,5R,6S,10S)-4,6-dihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,7-dione
CID 102459630
3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one
CID 162814302
(1R,2R,3S,5S)-5-[(1E,3E)-hepta-1,3-dienyl]-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 51693043
(4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one
CID 131873050
(3E)-nona-3,5-dien-2-one
CID 131243861
deca-2,4,6-trienoic acid;toluene
CID 86643557
2-[(1E,3E)-hepta-1,3-dienyl]-1,3-dioxane
CID 87965048
(1S,2R,3S,5R,6S,9R)-2-hydroxy-3-methoxy-3-methyl-9-[(1E,3E)-penta-1,3-dienyl]-4,11-dioxatricyclo[4.3.2.01,5]undec-7-en-10-one
CID 146682650
(1S,2R,5R,6R,8R,11R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one
CID 163066198
3-octa-2,4-dienyloxolane-2,5-dione
CID 153403981
(3Z,4R,5R)-3-butylidene-4,5-dihydroxy-4,5-dihydro-2-benzofuran-1-one
CID 101114672

Frequently Asked Questions

What is the IUPAC name of 10-hepta-1,3-dienyl-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one?
The IUPAC name of 10-hepta-1,3-dienyl-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one (CID 162873077) is 10-hepta-1,3-dienyl-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one.
What is the SMILES notation for 10-hepta-1,3-dienyl-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one?
The canonical SMILES for 10-hepta-1,3-dienyl-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one is C=C1OC(=O)C2(C(C=CC=CCCC)C=CC(O)C2O)C1O.
What is the InChIKey of 10-hepta-1,3-dienyl-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one?
The InChIKey is LMEOQXMUHQUZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-3-4-5-6-7-8-12-9-10-13(18)15(20)17(12)14(19)11(2)22-16(17)21/h5-10,12-15,18-20H,2-4H2,1H3.
What are the key properties of 10-hepta-1,3-dienyl-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one?
10-hepta-1,3-dienyl-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one has a molecular weight of 306.36 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hepta-1,3-dienyl-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one is sourced from PubChem (CID 162873077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).