(1S,2S,10R,14R)-11,11,13,13-tetramethyl-3,21-dioxa-10λ5,14λ5-diphosphapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene 10,14-dioxide

C21H24O4P2 — CID 70936627

IUPAC(1S,2S,10R,14R)-11,11,13,13-tetramethyl-3,21-dioxa-10λ5,14λ5-diphosphapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene 10,14-dioxide
SMILESCC1(C)CC(C)(C)[P@@]2(=O)c3ccccc3O[C@@H]2[C@H]2Oc3ccccc3[P@@]21=O
InChIInChI=1S/C21H24O4P2/c1-20(2)13-21(3,4)27(23)17-12-8-6-10-15(17)25-19(27)18-24-14-9-5-7-11-16(14)26(18,20)22/h5-12,18-19H,13H2,1-4H3/t18-,19-,26+,27+/m0/s1
InChIKeyYMNYNNZIPZOKLR-CPAHJZNRSA-N
MW402.37 g/mol
LogP4.76
Rot. Bonds

About (1S,2S,10R,14R)-11,11,13,13-tetramethyl-3,21-dioxa-10λ5,14λ5-diphosphapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene 10,14-dioxide

(1S,2S,10R,14R)-11,11,13,13-tetramethyl-3,21-dioxa-10λ5,14λ5-diphosphapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene 10,14-dioxide (PubChem CID 70936627) has the molecular formula C21H24O4P2 and a molecular weight of 402.37 g/mol. Its IUPAC name is (1S,2S,10R,14R)-11,11,13,13-tetramethyl-3,21-dioxa-10λ5,14λ5-diphosphapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene 10,14-dioxide.

Molecular Properties

Compound Name(1S,2S,10R,14R)-11,11,13,13-tetramethyl-3,21-dioxa-10λ5,14λ5-diphosphapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene 10,14-dioxide
PubChem CID70936627
Molecular FormulaC21H24O4P2
Molecular Weight402.37 g/mol
Exact Mass402.11
IUPAC Name(1S,2S,10R,14R)-11,11,13,13-tetramethyl-3,21-dioxa-10λ5,14λ5-diphosphapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene 10,14-dioxide
SMILESCC1(C)CC(C)(C)[P@@]2(=O)c3ccccc3O[C@@H]2[C@H]2Oc3ccccc3[P@@]21=O
InChIInChI=1S/C21H24O4P2/c1-20(2)13-21(3,4)27(23)17-12-8-6-10-15(17)25-19(27)18-24-14-9-5-7-11-16(14)26(18,20)22/h5-12,18-19H,13H2,1-4H3/t18-,19-,26+,27+/m0/s1
InChIKeyYMNYNNZIPZOKLR-CPAHJZNRSA-N
XLogP4.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,10R,14R)-11,11,13,13-tetramethyl-3,21-dioxa-10λ5,14λ5-diphosphapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene 10,14-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,10R,14R)-11,11,13,13-tetramethyl-3,21-dioxa-10λ5,14λ5-diphosphapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene 10,14-dioxide?
The IUPAC name of (1S,2S,10R,14R)-11,11,13,13-tetramethyl-3,21-dioxa-10λ5,14λ5-diphosphapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene 10,14-dioxide (CID 70936627) is (1S,2S,10R,14R)-11,11,13,13-tetramethyl-3,21-dioxa-10λ5,14λ5-diphosphapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene 10,14-dioxide.
What is the SMILES notation for (1S,2S,10R,14R)-11,11,13,13-tetramethyl-3,21-dioxa-10λ5,14λ5-diphosphapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene 10,14-dioxide?
The canonical SMILES for (1S,2S,10R,14R)-11,11,13,13-tetramethyl-3,21-dioxa-10λ5,14λ5-diphosphapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene 10,14-dioxide is CC1(C)CC(C)(C)[P@@]2(=O)c3ccccc3O[C@@H]2[C@H]2Oc3ccccc3[P@@]21=O.
What is the InChIKey of (1S,2S,10R,14R)-11,11,13,13-tetramethyl-3,21-dioxa-10λ5,14λ5-diphosphapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene 10,14-dioxide?
The InChIKey is YMNYNNZIPZOKLR-CPAHJZNRSA-N. The full InChI is InChI=1S/C21H24O4P2/c1-20(2)13-21(3,4)27(23)17-12-8-6-10-15(17)25-19(27)18-24-14-9-5-7-11-16(14)26(18,20)22/h5-12,18-19H,13H2,1-4H3/t18-,19-,26+,27+/m0/s1.
What are the key properties of (1S,2S,10R,14R)-11,11,13,13-tetramethyl-3,21-dioxa-10λ5,14λ5-diphosphapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene 10,14-dioxide?
(1S,2S,10R,14R)-11,11,13,13-tetramethyl-3,21-dioxa-10λ5,14λ5-diphosphapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene 10,14-dioxide has a molecular weight of 402.37 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10R,14R)-11,11,13,13-tetramethyl-3,21-dioxa-10λ5,14λ5-diphosphapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene 10,14-dioxide is sourced from PubChem (CID 70936627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).