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

C26H21O6P — CID 101434455

IUPACdimethyl 2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)P12(Oc3cccc4cccc1c34)Oc1cccc3cccc2c13
InChIInChI=1S/C26H21O6P/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/h3-14,22H,15H2,1-2H3
InChIKeySREFIFYQVVASCZ-UHFFFAOYSA-N
MW460.42 g/mol
LogP4.22
Rot. Bonds4

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

dimethyl 2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)butanedioate (PubChem CID 101434455) has the molecular formula C26H21O6P and a molecular weight of 460.42 g/mol. Its IUPAC name is dimethyl 2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)butanedioate
PubChem CID101434455
Molecular FormulaC26H21O6P
Molecular Weight460.42 g/mol
Exact Mass460.11
IUPAC Namedimethyl 2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)P12(Oc3cccc4cccc1c34)Oc1cccc3cccc2c13
InChIInChI=1S/C26H21O6P/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/h3-14,22H,15H2,1-2H3
InChIKeySREFIFYQVVASCZ-UHFFFAOYSA-N
XLogP4.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)butanedioate?
The IUPAC name of dimethyl 2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)butanedioate (CID 101434455) is dimethyl 2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)butanedioate.
What is the SMILES notation for dimethyl 2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)butanedioate?
The canonical SMILES for dimethyl 2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)butanedioate is COC(=O)CC(C(=O)OC)P12(Oc3cccc4cccc1c34)Oc1cccc3cccc2c13.
What is the InChIKey of dimethyl 2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)butanedioate?
The InChIKey is SREFIFYQVVASCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21O6P/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/h3-14,22H,15H2,1-2H3.
What are the key properties of dimethyl 2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)butanedioate?
dimethyl 2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)butanedioate has a molecular weight of 460.42 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3,3'-spirobi[2-oxa-3λ5-phosphatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-3-yl)butanedioate is sourced from PubChem (CID 101434455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).