1-[1,1-bis(3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecan-1-yl)propyl]-3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecane

C39H62O12 — CID 57253010

IUPAC1-[1,1-bis(3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecan-1-yl)propyl]-3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecane
SMILESCCC(C12CCC3OC3C1OCCCOCCOC2)(C12CCC3OC3C1OCCCOCCOC2)C12CCC3OC3C1OCCCOCCOC2
InChIInChI=1S/C39H62O12/c1-2-39(36-9-6-27-30(49-27)33(36)46-15-3-12-40-18-21-43-24-36,37-10-7-28-31(50-28)34(37)47-16-4-13-41-19-22-44-25-37)38-11-8-29-32(51-29)35(38)48-17-5-14-42-20-23-45-26-38/h27-35H,2-26H2,1H3
InChIKeyCOQHMHSSUQQPEK-UHFFFAOYSA-N
MW722.91 g/mol
LogP3.49
Rot. Bonds4

About 1-[1,1-bis(3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecan-1-yl)propyl]-3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecane

1-[1,1-bis(3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecan-1-yl)propyl]-3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecane (PubChem CID 57253010) has the molecular formula C39H62O12 and a molecular weight of 722.91 g/mol. Its IUPAC name is 1-[1,1-bis(3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecan-1-yl)propyl]-3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecane.

Molecular Properties

Compound Name1-[1,1-bis(3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecan-1-yl)propyl]-3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecane
PubChem CID57253010
Molecular FormulaC39H62O12
Molecular Weight722.91 g/mol
Exact Mass722.42
IUPAC Name1-[1,1-bis(3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecan-1-yl)propyl]-3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecane
SMILESCCC(C12CCC3OC3C1OCCCOCCOC2)(C12CCC3OC3C1OCCCOCCOC2)C12CCC3OC3C1OCCCOCCOC2
InChIInChI=1S/C39H62O12/c1-2-39(36-9-6-27-30(49-27)33(36)46-15-3-12-40-18-21-43-24-36,37-10-7-28-31(50-28)34(37)47-16-4-13-41-19-22-44-25-37)38-11-8-29-32(51-29)35(38)48-17-5-14-42-20-23-45-26-38/h27-35H,2-26H2,1H3
InChIKeyCOQHMHSSUQQPEK-UHFFFAOYSA-N
XLogP3.49
TPSA120.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.91
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1-bis(3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecan-1-yl)propyl]-3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecane?
The IUPAC name of 1-[1,1-bis(3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecan-1-yl)propyl]-3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecane (CID 57253010) is 1-[1,1-bis(3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecan-1-yl)propyl]-3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecane.
What is the SMILES notation for 1-[1,1-bis(3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecan-1-yl)propyl]-3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecane?
The canonical SMILES for 1-[1,1-bis(3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecan-1-yl)propyl]-3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecane is CCC(C12CCC3OC3C1OCCCOCCOC2)(C12CCC3OC3C1OCCCOCCOC2)C12CCC3OC3C1OCCCOCCOC2.
What is the InChIKey of 1-[1,1-bis(3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecan-1-yl)propyl]-3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecane?
The InChIKey is COQHMHSSUQQPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62O12/c1-2-39(36-9-6-27-30(49-27)33(36)46-15-3-12-40-18-21-43-24-36,37-10-7-28-31(50-28)34(37)47-16-4-13-41-19-22-44-25-37)38-11-8-29-32(51-29)35(38)48-17-5-14-42-20-23-45-26-38/h27-35H,2-26H2,1H3.
What are the key properties of 1-[1,1-bis(3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecan-1-yl)propyl]-3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecane?
1-[1,1-bis(3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecan-1-yl)propyl]-3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecane has a molecular weight of 722.91 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-bis(3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecan-1-yl)propyl]-3,6,10,13-tetraoxatricyclo[9.5.0.012,14]hexadecane is sourced from PubChem (CID 57253010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).