5-[(2E,4E)-5-(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-yl)penta-2,4-dienylidene]spiro[1,3-dioxane-2,2'-adamantane]-4,6-dione

C31H34O8 — CID 13008214

IUPAC5-[(2E,4E)-5-(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-yl)penta-2,4-dienylidene]spiro[1,3-dioxane-2,2'-adamantane]-4,6-dione
SMILESO=C1OC2(OC(=O)C1=C/C=C/C=C/C1=C(O)OC3(OC1=O)C1CC4CC(C1)CC3C4)C1CC3CC(C1)CC2C3
InChIInChI=1S/C31H34O8/c32-26-24(27(33)37-30(36-26)20-8-16-6-17(10-20)11-21(30)9-16)4-2-1-3-5-25-28(34)38-31(39-29(25)35)22-12-18-7-19(14-22)15-23(31)13-18/h1-5,16-23,32H,6-15H2/b3-1+,4-2+,25-5-
InChIKeyMHGNLPAVXXSCGC-ZZELPIJWSA-N
MW534.61 g/mol
LogP4.77
Rot. Bonds3

About 5-[(2E,4E)-5-(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-yl)penta-2,4-dienylidene]spiro[1,3-dioxane-2,2'-adamantane]-4,6-dione

5-[(2E,4E)-5-(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-yl)penta-2,4-dienylidene]spiro[1,3-dioxane-2,2'-adamantane]-4,6-dione (PubChem CID 13008214) has the molecular formula C31H34O8 and a molecular weight of 534.61 g/mol. Its IUPAC name is 5-[(2E,4E)-5-(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-yl)penta-2,4-dienylidene]spiro[1,3-dioxane-2,2'-adamantane]-4,6-dione.

Molecular Properties

Compound Name5-[(2E,4E)-5-(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-yl)penta-2,4-dienylidene]spiro[1,3-dioxane-2,2'-adamantane]-4,6-dione
PubChem CID13008214
Molecular FormulaC31H34O8
Molecular Weight534.61 g/mol
Exact Mass534.23
IUPAC Name5-[(2E,4E)-5-(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-yl)penta-2,4-dienylidene]spiro[1,3-dioxane-2,2'-adamantane]-4,6-dione
SMILESO=C1OC2(OC(=O)C1=C/C=C/C=C/C1=C(O)OC3(OC1=O)C1CC4CC(C1)CC3C4)C1CC3CC(C1)CC2C3
InChIInChI=1S/C31H34O8/c32-26-24(27(33)37-30(36-26)20-8-16-6-17(10-20)11-21(30)9-16)4-2-1-3-5-25-28(34)38-31(39-29(25)35)22-12-18-7-19(14-22)15-23(31)13-18/h1-5,16-23,32H,6-15H2/b3-1+,4-2+,25-5-
InChIKeyMHGNLPAVXXSCGC-ZZELPIJWSA-N
XLogP4.77
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-5-(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-yl)penta-2,4-dienylidene]spiro[1,3-dioxane-2,2'-adamantane]-4,6-dione?
The IUPAC name of 5-[(2E,4E)-5-(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-yl)penta-2,4-dienylidene]spiro[1,3-dioxane-2,2'-adamantane]-4,6-dione (CID 13008214) is 5-[(2E,4E)-5-(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-yl)penta-2,4-dienylidene]spiro[1,3-dioxane-2,2'-adamantane]-4,6-dione.
What is the SMILES notation for 5-[(2E,4E)-5-(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-yl)penta-2,4-dienylidene]spiro[1,3-dioxane-2,2'-adamantane]-4,6-dione?
The canonical SMILES for 5-[(2E,4E)-5-(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-yl)penta-2,4-dienylidene]spiro[1,3-dioxane-2,2'-adamantane]-4,6-dione is O=C1OC2(OC(=O)C1=C/C=C/C=C/C1=C(O)OC3(OC1=O)C1CC4CC(C1)CC3C4)C1CC3CC(C1)CC2C3.
What is the InChIKey of 5-[(2E,4E)-5-(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-yl)penta-2,4-dienylidene]spiro[1,3-dioxane-2,2'-adamantane]-4,6-dione?
The InChIKey is MHGNLPAVXXSCGC-ZZELPIJWSA-N. The full InChI is InChI=1S/C31H34O8/c32-26-24(27(33)37-30(36-26)20-8-16-6-17(10-20)11-21(30)9-16)4-2-1-3-5-25-28(34)38-31(39-29(25)35)22-12-18-7-19(14-22)15-23(31)13-18/h1-5,16-23,32H,6-15H2/b3-1+,4-2+,25-5-.
What are the key properties of 5-[(2E,4E)-5-(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-yl)penta-2,4-dienylidene]spiro[1,3-dioxane-2,2'-adamantane]-4,6-dione?
5-[(2E,4E)-5-(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-yl)penta-2,4-dienylidene]spiro[1,3-dioxane-2,2'-adamantane]-4,6-dione has a molecular weight of 534.61 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E)-5-(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-yl)penta-2,4-dienylidene]spiro[1,3-dioxane-2,2'-adamantane]-4,6-dione is sourced from PubChem (CID 13008214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).