2-[[16-bromo-26-(oxan-2-yloxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methoxy]oxane

C42H37BrO4 — CID 134866063

IUPAC2-[[16-bromo-26-(oxan-2-yloxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methoxy]oxane
SMILESBrc1cc2ccc3ccc4cc(COC5CCCCO5)ccc4c3c2c2c1ccc1ccc3cc(COC4CCCCO4)ccc3c12
InChIInChI=1S/C42H37BrO4/c43-36-23-32-14-11-28-9-12-30-21-26(24-46-37-5-1-3-19-44-37)7-16-33(30)39(28)41(32)42-35(36)18-15-29-10-13-31-22-27(8-17-34(31)40(29)42)25-47-38-6-2-4-20-45-38/h7-18,21-23,37-38H,1-6,19-20,24-25H2
InChIKeyVLAPBSDXFYXPPJ-UHFFFAOYSA-N
MW685.66 g/mol
LogP11.45
Rot. Bonds6

About 2-[[16-bromo-26-(oxan-2-yloxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methoxy]oxane

2-[[16-bromo-26-(oxan-2-yloxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methoxy]oxane (PubChem CID 134866063) has the molecular formula C42H37BrO4 and a molecular weight of 685.66 g/mol. Its IUPAC name is 2-[[16-bromo-26-(oxan-2-yloxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methoxy]oxane.

Molecular Properties

Compound Name2-[[16-bromo-26-(oxan-2-yloxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methoxy]oxane
PubChem CID134866063
Molecular FormulaC42H37BrO4
Molecular Weight685.66 g/mol
Exact Mass684.19
IUPAC Name2-[[16-bromo-26-(oxan-2-yloxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methoxy]oxane
SMILESBrc1cc2ccc3ccc4cc(COC5CCCCO5)ccc4c3c2c2c1ccc1ccc3cc(COC4CCCCO4)ccc3c12
InChIInChI=1S/C42H37BrO4/c43-36-23-32-14-11-28-9-12-30-21-26(24-46-37-5-1-3-19-44-37)7-16-33(30)39(28)41(32)42-35(36)18-15-29-10-13-31-22-27(8-17-34(31)40(29)42)25-47-38-6-2-4-20-45-38/h7-18,21-23,37-38H,1-6,19-20,24-25H2
InChIKeyVLAPBSDXFYXPPJ-UHFFFAOYSA-N
XLogP11.45
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.66
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[[16-bromo-26-(oxan-2-yloxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methoxy]oxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[16-bromo-26-(oxan-2-yloxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methoxy]oxane?
The IUPAC name of 2-[[16-bromo-26-(oxan-2-yloxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methoxy]oxane (CID 134866063) is 2-[[16-bromo-26-(oxan-2-yloxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methoxy]oxane.
What is the SMILES notation for 2-[[16-bromo-26-(oxan-2-yloxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methoxy]oxane?
The canonical SMILES for 2-[[16-bromo-26-(oxan-2-yloxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methoxy]oxane is Brc1cc2ccc3ccc4cc(COC5CCCCO5)ccc4c3c2c2c1ccc1ccc3cc(COC4CCCCO4)ccc3c12.
What is the InChIKey of 2-[[16-bromo-26-(oxan-2-yloxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methoxy]oxane?
The InChIKey is VLAPBSDXFYXPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37BrO4/c43-36-23-32-14-11-28-9-12-30-21-26(24-46-37-5-1-3-19-44-37)7-16-33(30)39(28)41(32)42-35(36)18-15-29-10-13-31-22-27(8-17-34(31)40(29)42)25-47-38-6-2-4-20-45-38/h7-18,21-23,37-38H,1-6,19-20,24-25H2.
What are the key properties of 2-[[16-bromo-26-(oxan-2-yloxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methoxy]oxane?
2-[[16-bromo-26-(oxan-2-yloxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methoxy]oxane has a molecular weight of 685.66 g/mol, XLogP of 11.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[16-bromo-26-(oxan-2-yloxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methoxy]oxane is sourced from PubChem (CID 134866063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).