16,24-bis(diethoxyphosphoryl)-3,3,10,12,19,19,23-heptamethyl-8,14-dioxahexacyclo[13.5.2.24,7.19,13.01,5.018,21]pentacosa-4(25),5,7(24),9(23),10,12,15,17,21-nonaene

C38H50O8P2 — CID 101042561

IUPAC16,24-bis(diethoxyphosphoryl)-3,3,10,12,19,19,23-heptamethyl-8,14-dioxahexacyclo[13.5.2.24,7.19,13.01,5.018,21]pentacosa-4(25),5,7(24),9(23),10,12,15,17,21-nonaene
SMILESCCOP(=O)(OCC)c1cc2c3cc1Oc1c(C)cc(C)c(c1C)Oc1cc4c(cc1P(=O)(OCC)OCC)C(C)(C)CC34CC2(C)C
InChIInChI=1S/C38H50O8P2/c1-12-41-47(39,42-13-2)32-19-26-28-17-30(32)45-34-23(5)16-24(6)35(25(34)7)46-31-18-29-27(20-33(31)48(40,43-14-3)44-15-4)37(10,11)22-38(28,29)21-36(26,8)9/h16-20H,12-15,21-22H2,1-11H3
InChIKeyZQCDDBCGRNCYTK-UHFFFAOYSA-N
MW696.76 g/mol
LogP9.94
Rot. Bonds10

About 16,24-bis(diethoxyphosphoryl)-3,3,10,12,19,19,23-heptamethyl-8,14-dioxahexacyclo[13.5.2.24,7.19,13.01,5.018,21]pentacosa-4(25),5,7(24),9(23),10,12,15,17,21-nonaene

16,24-bis(diethoxyphosphoryl)-3,3,10,12,19,19,23-heptamethyl-8,14-dioxahexacyclo[13.5.2.24,7.19,13.01,5.018,21]pentacosa-4(25),5,7(24),9(23),10,12,15,17,21-nonaene (PubChem CID 101042561) has the molecular formula C38H50O8P2 and a molecular weight of 696.76 g/mol. Its IUPAC name is 16,24-bis(diethoxyphosphoryl)-3,3,10,12,19,19,23-heptamethyl-8,14-dioxahexacyclo[13.5.2.24,7.19,13.01,5.018,21]pentacosa-4(25),5,7(24),9(23),10,12,15,17,21-nonaene.

Molecular Properties

Compound Name16,24-bis(diethoxyphosphoryl)-3,3,10,12,19,19,23-heptamethyl-8,14-dioxahexacyclo[13.5.2.24,7.19,13.01,5.018,21]pentacosa-4(25),5,7(24),9(23),10,12,15,17,21-nonaene
PubChem CID101042561
Molecular FormulaC38H50O8P2
Molecular Weight696.76 g/mol
Exact Mass696.30
IUPAC Name16,24-bis(diethoxyphosphoryl)-3,3,10,12,19,19,23-heptamethyl-8,14-dioxahexacyclo[13.5.2.24,7.19,13.01,5.018,21]pentacosa-4(25),5,7(24),9(23),10,12,15,17,21-nonaene
SMILESCCOP(=O)(OCC)c1cc2c3cc1Oc1c(C)cc(C)c(c1C)Oc1cc4c(cc1P(=O)(OCC)OCC)C(C)(C)CC34CC2(C)C
InChIInChI=1S/C38H50O8P2/c1-12-41-47(39,42-13-2)32-19-26-28-17-30(32)45-34-23(5)16-24(6)35(25(34)7)46-31-18-29-27(20-33(31)48(40,43-14-3)44-15-4)37(10,11)22-38(28,29)21-36(26,8)9/h16-20H,12-15,21-22H2,1-11H3
InChIKeyZQCDDBCGRNCYTK-UHFFFAOYSA-N
XLogP9.94
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 16,24-bis(diethoxyphosphoryl)-3,3,10,12,19,19,23-heptamethyl-8,14-dioxahexacyclo[13.5.2.24,7.19,13.01,5.018,21]pentacosa-4(25),5,7(24),9(23),10,12,15,17,21-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,24-bis(diethoxyphosphoryl)-3,3,10,12,19,19,23-heptamethyl-8,14-dioxahexacyclo[13.5.2.24,7.19,13.01,5.018,21]pentacosa-4(25),5,7(24),9(23),10,12,15,17,21-nonaene?
The IUPAC name of 16,24-bis(diethoxyphosphoryl)-3,3,10,12,19,19,23-heptamethyl-8,14-dioxahexacyclo[13.5.2.24,7.19,13.01,5.018,21]pentacosa-4(25),5,7(24),9(23),10,12,15,17,21-nonaene (CID 101042561) is 16,24-bis(diethoxyphosphoryl)-3,3,10,12,19,19,23-heptamethyl-8,14-dioxahexacyclo[13.5.2.24,7.19,13.01,5.018,21]pentacosa-4(25),5,7(24),9(23),10,12,15,17,21-nonaene.
What is the SMILES notation for 16,24-bis(diethoxyphosphoryl)-3,3,10,12,19,19,23-heptamethyl-8,14-dioxahexacyclo[13.5.2.24,7.19,13.01,5.018,21]pentacosa-4(25),5,7(24),9(23),10,12,15,17,21-nonaene?
The canonical SMILES for 16,24-bis(diethoxyphosphoryl)-3,3,10,12,19,19,23-heptamethyl-8,14-dioxahexacyclo[13.5.2.24,7.19,13.01,5.018,21]pentacosa-4(25),5,7(24),9(23),10,12,15,17,21-nonaene is CCOP(=O)(OCC)c1cc2c3cc1Oc1c(C)cc(C)c(c1C)Oc1cc4c(cc1P(=O)(OCC)OCC)C(C)(C)CC34CC2(C)C.
What is the InChIKey of 16,24-bis(diethoxyphosphoryl)-3,3,10,12,19,19,23-heptamethyl-8,14-dioxahexacyclo[13.5.2.24,7.19,13.01,5.018,21]pentacosa-4(25),5,7(24),9(23),10,12,15,17,21-nonaene?
The InChIKey is ZQCDDBCGRNCYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O8P2/c1-12-41-47(39,42-13-2)32-19-26-28-17-30(32)45-34-23(5)16-24(6)35(25(34)7)46-31-18-29-27(20-33(31)48(40,43-14-3)44-15-4)37(10,11)22-38(28,29)21-36(26,8)9/h16-20H,12-15,21-22H2,1-11H3.
What are the key properties of 16,24-bis(diethoxyphosphoryl)-3,3,10,12,19,19,23-heptamethyl-8,14-dioxahexacyclo[13.5.2.24,7.19,13.01,5.018,21]pentacosa-4(25),5,7(24),9(23),10,12,15,17,21-nonaene?
16,24-bis(diethoxyphosphoryl)-3,3,10,12,19,19,23-heptamethyl-8,14-dioxahexacyclo[13.5.2.24,7.19,13.01,5.018,21]pentacosa-4(25),5,7(24),9(23),10,12,15,17,21-nonaene has a molecular weight of 696.76 g/mol, XLogP of 9.94, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16,24-bis(diethoxyphosphoryl)-3,3,10,12,19,19,23-heptamethyl-8,14-dioxahexacyclo[13.5.2.24,7.19,13.01,5.018,21]pentacosa-4(25),5,7(24),9(23),10,12,15,17,21-nonaene is sourced from PubChem (CID 101042561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).