dimethyl (Z)-2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)but-2-enedioate

C26H19O6P — CID 101434445

IUPACdimethyl (Z)-2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)P12(Oc3cccc4cccc1c34)Oc1cccc3cccc2c13
InChIInChI=1S/C26H19O6P/c1-29-23(27)15-22(26(28)30-2)33(20-13-5-9-16-7-3-11-18(31-33)24(16)20)21-14-6-10-17-8-4-12-19(32-33)25(17)21/h3-15H,1-2H3/b22-15-
InChIKeyOEVSNGYMTHWZFS-JCMHNJIXSA-N
MW458.41 g/mol
LogP4.34
Rot. Bonds3

About dimethyl (Z)-2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)but-2-enedioate

dimethyl (Z)-2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)but-2-enedioate (PubChem CID 101434445) has the molecular formula C26H19O6P and a molecular weight of 458.41 g/mol. Its IUPAC name is dimethyl (Z)-2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)but-2-enedioate
PubChem CID101434445
Molecular FormulaC26H19O6P
Molecular Weight458.41 g/mol
Exact Mass458.09
IUPAC Namedimethyl (Z)-2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)P12(Oc3cccc4cccc1c34)Oc1cccc3cccc2c13
InChIInChI=1S/C26H19O6P/c1-29-23(27)15-22(26(28)30-2)33(20-13-5-9-16-7-3-11-18(31-33)24(16)20)21-14-6-10-17-8-4-12-19(32-33)25(17)21/h3-15H,1-2H3/b22-15-
InChIKeyOEVSNGYMTHWZFS-JCMHNJIXSA-N
XLogP4.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)but-2-enedioate (CID 101434445) is dimethyl (Z)-2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)but-2-enedioate is COC(=O)/C=C(/C(=O)OC)P12(Oc3cccc4cccc1c34)Oc1cccc3cccc2c13.
What is the InChIKey of dimethyl (Z)-2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)but-2-enedioate?
The InChIKey is OEVSNGYMTHWZFS-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H19O6P/c1-29-23(27)15-22(26(28)30-2)33(20-13-5-9-16-7-3-11-18(31-33)24(16)20)21-14-6-10-17-8-4-12-19(32-33)25(17)21/h3-15H,1-2H3/b22-15-.
What are the key properties of dimethyl (Z)-2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)but-2-enedioate?
dimethyl (Z)-2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)but-2-enedioate has a molecular weight of 458.41 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)but-2-enedioate is sourced from PubChem (CID 101434445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).