(1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide

C28H32Cl2O14P2 — CID 134972878

IUPAC(1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide
SMILESCC1(C)OC2C3OP(=O)(Oc4ccccc4Cl)OC[C@H]4O[C@@H]5OC(C)(C)OC5C4OP(=O)(Oc4ccccc4Cl)OC[C@H]3O[C@@H]2O1
InChIInChI=1S/C28H32Cl2O14P2/c1-27(2)37-23-21-19(35-25(23)39-27)13-33-46(32,42-18-12-8-6-10-16(18)30)44-22-20(36-26-24(22)38-28(3,4)40-26)14-34-45(31,43-21)41-17-11-7-5-9-15(17)29/h5-12,19-26H,13-14H2,1-4H3/t19-,20-,21?,22?,23?,24?,25-,26-,45?,46?/m1/s1
InChIKeyAFBDAFKQSRXXRA-HJVLYHCJSA-N
MW725.40 g/mol
LogP6.24
Rot. Bonds4

About (1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide

(1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide (PubChem CID 134972878) has the molecular formula C28H32Cl2O14P2 and a molecular weight of 725.40 g/mol. Its IUPAC name is (1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide.

Molecular Properties

Compound Name(1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide
PubChem CID134972878
Molecular FormulaC28H32Cl2O14P2
Molecular Weight725.40 g/mol
Exact Mass724.06
IUPAC Name(1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide
SMILESCC1(C)OC2C3OP(=O)(Oc4ccccc4Cl)OC[C@H]4O[C@@H]5OC(C)(C)OC5C4OP(=O)(Oc4ccccc4Cl)OC[C@H]3O[C@@H]2O1
InChIInChI=1S/C28H32Cl2O14P2/c1-27(2)37-23-21-19(35-25(23)39-27)13-33-46(32,42-18-12-8-6-10-16(18)30)44-22-20(36-26-24(22)38-28(3,4)40-26)14-34-45(31,43-21)41-17-11-7-5-9-15(17)29/h5-12,19-26H,13-14H2,1-4H3/t19-,20-,21?,22?,23?,24?,25-,26-,45?,46?/m1/s1
InChIKeyAFBDAFKQSRXXRA-HJVLYHCJSA-N
XLogP6.24
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.40
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,6R,8R,9R,11S)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
CID 25188250
(3aR,5R,6S,6aR)-6-[(2-chlorophenyl)methoxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825420
1-[(3aR,5S,6R,6aR)-6-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one
CID 13454068
[(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate
CID 23327283
(2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11888677
(1R,2R,6S,8R,9S)-N-(2-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11905437
(2-methoxycarbonylphenyl) (1R,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11888679
4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 73042620
(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione
CID 10911415
(3aR,5R,6S,6aR)-6-[(2-chlorophenyl)methoxy]-2,2-dimethyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825519
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190

Frequently Asked Questions

What is the IUPAC name of (1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide?
The IUPAC name of (1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide (CID 134972878) is (1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide.
What is the SMILES notation for (1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide?
The canonical SMILES for (1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide is CC1(C)OC2C3OP(=O)(Oc4ccccc4Cl)OC[C@H]4O[C@@H]5OC(C)(C)OC5C4OP(=O)(Oc4ccccc4Cl)OC[C@H]3O[C@@H]2O1.
What is the InChIKey of (1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide?
The InChIKey is AFBDAFKQSRXXRA-HJVLYHCJSA-N. The full InChI is InChI=1S/C28H32Cl2O14P2/c1-27(2)37-23-21-19(35-25(23)39-27)13-33-46(32,42-18-12-8-6-10-16(18)30)44-22-20(36-26-24(22)38-28(3,4)40-26)14-34-45(31,43-21)41-17-11-7-5-9-15(17)29/h5-12,19-26H,13-14H2,1-4H3/t19-,20-,21?,22?,23?,24?,25-,26-,45?,46?/m1/s1.
What are the key properties of (1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide?
(1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide has a molecular weight of 725.40 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R,13R,23R)-4,16-bis(2-chlorophenoxy)-9,9,21,21-tetramethyl-3,5,8,10,12,15,17,20,22,24-decaoxa-4λ5,16λ5-diphosphapentacyclo[16.6.0.06,13.07,11.019,23]tetracosane 4,16-dioxide is sourced from PubChem (CID 134972878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).