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

C17H20O5 — CID 177450431

IUPAC(6R,7R,10R)-10-[(1Z,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione
SMILESC=C1OC(=O)C2(C1=O)C(/C=C\C=C\CCC)C=C[C@@H](O)[C@@H]2O
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-QAALAOPZSA-N
MW304.34 g/mol
LogP1.43
Rot. Bonds4

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

(6R,7R,10R)-10-[(1Z,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione (PubChem CID 177450431) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is (6R,7R,10R)-10-[(1Z,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione.

Molecular Properties

Compound Name(6R,7R,10R)-10-[(1Z,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione
PubChem CID177450431
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(6R,7R,10R)-10-[(1Z,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione
SMILESC=C1OC(=O)C2(C1=O)C(/C=C\C=C\CCC)C=C[C@@H](O)[C@@H]2O
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-QAALAOPZSA-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'}

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Related Compounds

(6R,7R,10R)-10-[(1E,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione
CID 101907906
Spiroleptosphol
CID 44561069
(4S,5S,6R,7S,10R)-4,6,7-trihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one
CID 637134
10-[(1E,3E)-hepta-1,3-dienyl]-4,6,7-trihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-en-1-one
CID 13922361
[(5R,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate
CID 127045983
[(5S,6R,7R,10R)-6-acetyloxy-10-[(1E,3E)-hepta-1,3-dienyl]-3-methylidene-1,4-dioxo-2-oxaspiro[4.5]dec-8-en-7-yl] acetate
CID 127046195
(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
Massarigenin A
CID 22297595
Spiroleptosphol C
CID 46207398
Arthropsolide D
CID 139584737
Fusaspirol A
CID 146682191
Fusaspirol B
CID 146682192

Frequently Asked Questions

What is the IUPAC name of (6R,7R,10R)-10-[(1Z,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione?
The IUPAC name of (6R,7R,10R)-10-[(1Z,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione (CID 177450431) is (6R,7R,10R)-10-[(1Z,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 (6R,7R,10R)-10-[(1Z,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione?
The canonical SMILES for (6R,7R,10R)-10-[(1Z,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione is C=C1OC(=O)C2(C1=O)C(/C=C\C=C\CCC)C=C[C@@H](O)[C@@H]2O.
What is the InChIKey of (6R,7R,10R)-10-[(1Z,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione?
The InChIKey is GIXMLHVPEUCNBI-QAALAOPZSA-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 (6R,7R,10R)-10-[(1Z,3E)-hepta-1,3-dienyl]-6,7-dihydroxy-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,4-dione?
(6R,7R,10R)-10-[(1Z,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 (6R,7R,10R)-10-[(1Z,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 177450431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).