12-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-3-[5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-2,11-dihydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-4,13-dione

C42H44O16 — CID 147249071

IUPAC12-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-3-[5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-2,11-dihydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-4,13-dione
SMILESCC(C=CC1=C(O)OC2(CCC3(CC2)OC(=O)C(/C=C/C(C)=C/C=C2C(=O)OC4(CCCCC4)OC2=O)=C(O)O3)OC1=O)=CC=C1C(=O)OC2(CCCCC2)OC1=O
InChIInChI=1S/C42H44O16/c1-25(9-13-27-31(43)51-39(52-32(27)44)17-5-3-6-18-39)11-15-29-35(47)55-41(56-36(29)48)21-23-42(24-22-41)57-37(49)30(38(50)58-42)16-12-26(2)10-14-28-33(45)53-40(54-34(28)46)19-7-4-8-20-40/h9-16,47,49H,3-8,17-24H2,1-2H3/b15-11+,16-12?,25-9+,26-10?
InChIKeyPPWLMEVUYJTQTL-ZNRILFIWSA-N
MW804.80 g/mol
LogP6.02
Rot. Bonds6

About 12-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-3-[5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-2,11-dihydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-4,13-dione

12-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-3-[5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-2,11-dihydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-4,13-dione (PubChem CID 147249071) has the molecular formula C42H44O16 and a molecular weight of 804.80 g/mol. Its IUPAC name is 12-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-3-[5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-2,11-dihydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-4,13-dione.

Molecular Properties

Compound Name12-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-3-[5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-2,11-dihydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-4,13-dione
PubChem CID147249071
Molecular FormulaC42H44O16
Molecular Weight804.80 g/mol
Exact Mass804.26
IUPAC Name12-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-3-[5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-2,11-dihydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-4,13-dione
SMILESCC(C=CC1=C(O)OC2(CCC3(CC2)OC(=O)C(/C=C/C(C)=C/C=C2C(=O)OC4(CCCCC4)OC2=O)=C(O)O3)OC1=O)=CC=C1C(=O)OC2(CCCCC2)OC1=O
InChIInChI=1S/C42H44O16/c1-25(9-13-27-31(43)51-39(52-32(27)44)17-5-3-6-18-39)11-15-29-35(47)55-41(56-36(29)48)21-23-42(24-22-41)57-37(49)30(38(50)58-42)16-12-26(2)10-14-28-33(45)53-40(54-34(28)46)19-7-4-8-20-40/h9-16,47,49H,3-8,17-24H2,1-2H3/b15-11+,16-12?,25-9+,26-10?
InChIKeyPPWLMEVUYJTQTL-ZNRILFIWSA-N
XLogP6.02
TPSA216.72 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.80
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Analyze 12-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-3-[5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-2,11-dihydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-4,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-3-[5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-2,11-dihydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-4,13-dione?
The IUPAC name of 12-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-3-[5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-2,11-dihydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-4,13-dione (CID 147249071) is 12-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-3-[5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-2,11-dihydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-4,13-dione.
What is the SMILES notation for 12-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-3-[5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-2,11-dihydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-4,13-dione?
The canonical SMILES for 12-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-3-[5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-2,11-dihydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-4,13-dione is CC(C=CC1=C(O)OC2(CCC3(CC2)OC(=O)C(/C=C/C(C)=C/C=C2C(=O)OC4(CCCCC4)OC2=O)=C(O)O3)OC1=O)=CC=C1C(=O)OC2(CCCCC2)OC1=O.
What is the InChIKey of 12-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-3-[5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-2,11-dihydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-4,13-dione?
The InChIKey is PPWLMEVUYJTQTL-ZNRILFIWSA-N. The full InChI is InChI=1S/C42H44O16/c1-25(9-13-27-31(43)51-39(52-32(27)44)17-5-3-6-18-39)11-15-29-35(47)55-41(56-36(29)48)21-23-42(24-22-41)57-37(49)30(38(50)58-42)16-12-26(2)10-14-28-33(45)53-40(54-34(28)46)19-7-4-8-20-40/h9-16,47,49H,3-8,17-24H2,1-2H3/b15-11+,16-12?,25-9+,26-10?.
What are the key properties of 12-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-3-[5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-2,11-dihydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-4,13-dione?
12-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-3-[5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-2,11-dihydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-4,13-dione has a molecular weight of 804.80 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(1E,3E)-5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-3-[5-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)-3-methylpenta-1,3-dienyl]-2,11-dihydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadeca-2,11-diene-4,13-dione is sourced from PubChem (CID 147249071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).