6,20-dibromo-13-hydroxy-5,21-bis(phenylmethoxy)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

C34H23Br2O6P — CID 66646516

IUPAC6,20-dibromo-13-hydroxy-5,21-bis(phenylmethoxy)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
SMILESO=P1(O)Oc2ccc3cc(Br)c(OCc4ccccc4)cc3c2-c2c(ccc3cc(Br)c(OCc4ccccc4)cc23)O1
InChIInChI=1S/C34H23Br2O6P/c35-27-15-23-11-13-29-33(25(23)17-31(27)39-19-21-7-3-1-4-8-21)34-26-18-32(40-20-22-9-5-2-6-10-22)28(36)16-24(26)12-14-30(34)42-43(37,38)41-29/h1-18H,19-20H2,(H,37,38)
InChIKeyCYVYHYLSWYDSQN-UHFFFAOYSA-N
MW718.33 g/mol
LogP10.21
Rot. Bonds6

About 6,20-dibromo-13-hydroxy-5,21-bis(phenylmethoxy)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

6,20-dibromo-13-hydroxy-5,21-bis(phenylmethoxy)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide (PubChem CID 66646516) has the molecular formula C34H23Br2O6P and a molecular weight of 718.33 g/mol. Its IUPAC name is 6,20-dibromo-13-hydroxy-5,21-bis(phenylmethoxy)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide.

Molecular Properties

Compound Name6,20-dibromo-13-hydroxy-5,21-bis(phenylmethoxy)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
PubChem CID66646516
Molecular FormulaC34H23Br2O6P
Molecular Weight718.33 g/mol
Exact Mass715.96
IUPAC Name6,20-dibromo-13-hydroxy-5,21-bis(phenylmethoxy)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
SMILESO=P1(O)Oc2ccc3cc(Br)c(OCc4ccccc4)cc3c2-c2c(ccc3cc(Br)c(OCc4ccccc4)cc23)O1
InChIInChI=1S/C34H23Br2O6P/c35-27-15-23-11-13-29-33(25(23)17-31(27)39-19-21-7-3-1-4-8-21)34-26-18-32(40-20-22-9-5-2-6-10-22)28(36)16-24(26)12-14-30(34)42-43(37,38)41-29/h1-18H,19-20H2,(H,37,38)
InChIKeyCYVYHYLSWYDSQN-UHFFFAOYSA-N
XLogP10.21
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.33
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6,20-dibromo-13-hydroxy-5,21-bis(phenylmethoxy)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide with MolForge

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Related Compounds

13-hydroxy-5,21-bis(phenylmethoxy)-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide
CID 15626895
a,19,46,73-tetrahydroxy-6a,13,25,40,52,67,79,94-octakis(phenylmethoxy)-1a,18,20,45,47,72,74,99-octaoxa-aλ5,19λ5,46λ5,73λ5-tetraphosphahenicosacyclo[102.4.0.03,102.08,17.010,15.016,22.021,30.023,28.035,44.037,42.043,49.048,57.050,55.062,71.064,69.070,76.075,84.077,82.089,98.091,96.097,103]octahecta-1,2a(3),3a(4a),5a(6a),7a(8a),8(17),9,11,13,15,21(30),22,24,26,28,35(44),36,38,40,42,48(57),49,51,53,55,62(71),63,65,67,69,75(84),76,78,80,82,89(98),90,92,94,96-tetracontaen-4,6,31,33,58,60,85,87-octayne a,19,46,73-tetraoxide
CID 102303491
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CID 11040205
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CID 77174849
[3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol
CID 10431016
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CID 130451234
2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol
CID 17157109
1-bromo-4-iodo-2-phenylmethoxybenzene
CID 11516618
6,19-dimethyl-5,20-bis(phenylmethoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
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N-[6-[18-(6-acetamido-2-pyridinyl)-10,17-bis(phenylmethoxy)-3,24-dioxahexacyclo[24.3.1.04,13.07,12.014,23.015,20]triaconta-1(30),4(13),5,7,9,11,14(23),15,17,19,21,26,28-tridecaen-9-yl]-2-pyridinyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 6,20-dibromo-13-hydroxy-5,21-bis(phenylmethoxy)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?
The IUPAC name of 6,20-dibromo-13-hydroxy-5,21-bis(phenylmethoxy)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide (CID 66646516) is 6,20-dibromo-13-hydroxy-5,21-bis(phenylmethoxy)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide.
What is the SMILES notation for 6,20-dibromo-13-hydroxy-5,21-bis(phenylmethoxy)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?
The canonical SMILES for 6,20-dibromo-13-hydroxy-5,21-bis(phenylmethoxy)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide is O=P1(O)Oc2ccc3cc(Br)c(OCc4ccccc4)cc3c2-c2c(ccc3cc(Br)c(OCc4ccccc4)cc23)O1.
What is the InChIKey of 6,20-dibromo-13-hydroxy-5,21-bis(phenylmethoxy)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?
The InChIKey is CYVYHYLSWYDSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23Br2O6P/c35-27-15-23-11-13-29-33(25(23)17-31(27)39-19-21-7-3-1-4-8-21)34-26-18-32(40-20-22-9-5-2-6-10-22)28(36)16-24(26)12-14-30(34)42-43(37,38)41-29/h1-18H,19-20H2,(H,37,38).
What are the key properties of 6,20-dibromo-13-hydroxy-5,21-bis(phenylmethoxy)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?
6,20-dibromo-13-hydroxy-5,21-bis(phenylmethoxy)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide has a molecular weight of 718.33 g/mol, XLogP of 10.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20-dibromo-13-hydroxy-5,21-bis(phenylmethoxy)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide is sourced from PubChem (CID 66646516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).