10,29-bis(phenoxymethyl)-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriaconta-1(28),2(11),3,5,7,9,29,31,33,35-decaene

C44H44O8 — CID 3305730

IUPAC10,29-bis(phenoxymethyl)-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriaconta-1(28),2(11),3,5,7,9,29,31,33,35-decaene
SMILESc1ccc(OCc2cc3ccccc3c3c2OCCOCCOCCOCCOCCOc2c(COc4ccccc4)cc4ccccc4c2-3)cc1
InChIInChI=1S/C44H44O8/c1-3-13-37(14-4-1)51-31-35-29-33-11-7-9-17-39(33)41-42-40-18-10-8-12-34(40)30-36(32-52-38-15-5-2-6-16-38)44(42)50-28-26-48-24-22-46-20-19-45-21-23-47-25-27-49-43(35)41/h1-18,29-30H,19-28,31-32H2
InChIKeyZYWJDHQEJREASQ-UHFFFAOYSA-N
MW700.83 g/mol
LogP8.66
Rot. Bonds6

About 10,29-bis(phenoxymethyl)-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriaconta-1(28),2(11),3,5,7,9,29,31,33,35-decaene

10,29-bis(phenoxymethyl)-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriaconta-1(28),2(11),3,5,7,9,29,31,33,35-decaene (PubChem CID 3305730) has the molecular formula C44H44O8 and a molecular weight of 700.83 g/mol. Its IUPAC name is 10,29-bis(phenoxymethyl)-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriaconta-1(28),2(11),3,5,7,9,29,31,33,35-decaene.

Molecular Properties

Compound Name10,29-bis(phenoxymethyl)-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriaconta-1(28),2(11),3,5,7,9,29,31,33,35-decaene
PubChem CID3305730
Molecular FormulaC44H44O8
Molecular Weight700.83 g/mol
Exact Mass700.30
IUPAC Name10,29-bis(phenoxymethyl)-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriaconta-1(28),2(11),3,5,7,9,29,31,33,35-decaene
SMILESc1ccc(OCc2cc3ccccc3c3c2OCCOCCOCCOCCOCCOc2c(COc4ccccc4)cc4ccccc4c2-3)cc1
InChIInChI=1S/C44H44O8/c1-3-13-37(14-4-1)51-31-35-29-33-11-7-9-17-39(33)41-42-40-18-10-8-12-34(40)30-36(32-52-38-15-5-2-6-16-38)44(42)50-28-26-48-24-22-46-20-19-45-21-23-47-25-27-49-43(35)41/h1-18,29-30H,19-28,31-32H2
InChIKeyZYWJDHQEJREASQ-UHFFFAOYSA-N
XLogP8.66
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.83
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 10,29-bis(phenoxymethyl)-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriaconta-1(28),2(11),3,5,7,9,29,31,33,35-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,29-bis(phenoxymethyl)-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriaconta-1(28),2(11),3,5,7,9,29,31,33,35-decaene?
The IUPAC name of 10,29-bis(phenoxymethyl)-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriaconta-1(28),2(11),3,5,7,9,29,31,33,35-decaene (CID 3305730) is 10,29-bis(phenoxymethyl)-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriaconta-1(28),2(11),3,5,7,9,29,31,33,35-decaene.
What is the SMILES notation for 10,29-bis(phenoxymethyl)-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriaconta-1(28),2(11),3,5,7,9,29,31,33,35-decaene?
The canonical SMILES for 10,29-bis(phenoxymethyl)-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriaconta-1(28),2(11),3,5,7,9,29,31,33,35-decaene is c1ccc(OCc2cc3ccccc3c3c2OCCOCCOCCOCCOCCOc2c(COc4ccccc4)cc4ccccc4c2-3)cc1.
What is the InChIKey of 10,29-bis(phenoxymethyl)-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriaconta-1(28),2(11),3,5,7,9,29,31,33,35-decaene?
The InChIKey is ZYWJDHQEJREASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44O8/c1-3-13-37(14-4-1)51-31-35-29-33-11-7-9-17-39(33)41-42-40-18-10-8-12-34(40)30-36(32-52-38-15-5-2-6-16-38)44(42)50-28-26-48-24-22-46-20-19-45-21-23-47-25-27-49-43(35)41/h1-18,29-30H,19-28,31-32H2.
What are the key properties of 10,29-bis(phenoxymethyl)-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriaconta-1(28),2(11),3,5,7,9,29,31,33,35-decaene?
10,29-bis(phenoxymethyl)-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriaconta-1(28),2(11),3,5,7,9,29,31,33,35-decaene has a molecular weight of 700.83 g/mol, XLogP of 8.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,29-bis(phenoxymethyl)-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriaconta-1(28),2(11),3,5,7,9,29,31,33,35-decaene is sourced from PubChem (CID 3305730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).