8,8,10,12,16-pentamethyl-5,9-dioxo-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-3-carboxylic acid

C21H36O8P2 — CID 18343632

IUPAC8,8,10,12,16-pentamethyl-5,9-dioxo-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-3-carboxylic acid
SMILESCC1CCCC2(C)OC2CC(C(=O)O)OC(=O)CC(OP)C(C)(C)C(=O)C(C)C1OP
InChIInChI=1S/C21H36O8P2/c1-11-7-6-8-21(5)15(27-21)9-13(19(24)25)26-16(22)10-14(28-30)20(3,4)18(23)12(2)17(11)29-31/h11-15,17H,6-10,30-31H2,1-5H3,(H,24,25)
InChIKeyRBNQKIJLNJOLKQ-UHFFFAOYSA-N
MW478.46 g/mol
LogP3.32
Rot. Bonds3

About 8,8,10,12,16-pentamethyl-5,9-dioxo-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-3-carboxylic acid

8,8,10,12,16-pentamethyl-5,9-dioxo-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-3-carboxylic acid (PubChem CID 18343632) has the molecular formula C21H36O8P2 and a molecular weight of 478.46 g/mol. Its IUPAC name is 8,8,10,12,16-pentamethyl-5,9-dioxo-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-3-carboxylic acid.

Molecular Properties

Compound Name8,8,10,12,16-pentamethyl-5,9-dioxo-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-3-carboxylic acid
PubChem CID18343632
Molecular FormulaC21H36O8P2
Molecular Weight478.46 g/mol
Exact Mass478.19
IUPAC Name8,8,10,12,16-pentamethyl-5,9-dioxo-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-3-carboxylic acid
SMILESCC1CCCC2(C)OC2CC(C(=O)O)OC(=O)CC(OP)C(C)(C)C(=O)C(C)C1OP
InChIInChI=1S/C21H36O8P2/c1-11-7-6-8-21(5)15(27-21)9-13(19(24)25)26-16(22)10-14(28-30)20(3,4)18(23)12(2)17(11)29-31/h11-15,17H,6-10,30-31H2,1-5H3,(H,24,25)
InChIKeyRBNQKIJLNJOLKQ-UHFFFAOYSA-N
XLogP3.32
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,8,10,12,16-pentamethyl-5,9-dioxo-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-3-carboxylic acid?
The IUPAC name of 8,8,10,12,16-pentamethyl-5,9-dioxo-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-3-carboxylic acid (CID 18343632) is 8,8,10,12,16-pentamethyl-5,9-dioxo-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-3-carboxylic acid.
What is the SMILES notation for 8,8,10,12,16-pentamethyl-5,9-dioxo-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-3-carboxylic acid?
The canonical SMILES for 8,8,10,12,16-pentamethyl-5,9-dioxo-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-3-carboxylic acid is CC1CCCC2(C)OC2CC(C(=O)O)OC(=O)CC(OP)C(C)(C)C(=O)C(C)C1OP.
What is the InChIKey of 8,8,10,12,16-pentamethyl-5,9-dioxo-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-3-carboxylic acid?
The InChIKey is RBNQKIJLNJOLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O8P2/c1-11-7-6-8-21(5)15(27-21)9-13(19(24)25)26-16(22)10-14(28-30)20(3,4)18(23)12(2)17(11)29-31/h11-15,17H,6-10,30-31H2,1-5H3,(H,24,25).
What are the key properties of 8,8,10,12,16-pentamethyl-5,9-dioxo-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-3-carboxylic acid?
8,8,10,12,16-pentamethyl-5,9-dioxo-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-3-carboxylic acid has a molecular weight of 478.46 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,10,12,16-pentamethyl-5,9-dioxo-7,11-bis(phosphanyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-3-carboxylic acid is sourced from PubChem (CID 18343632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).