7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

C38H44O4 — CID 58411019

IUPAC7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCCCCCCCCOc1cc2c(ccc3c2ccc2c4ccc5oc(OCCCCCCCC)cc5c4ccc32)o1
InChIInChI=1S/C38H44O4/c1-3-5-7-9-11-13-23-39-37-25-33-31-17-15-28-27(29(31)19-21-35(33)41-37)16-18-32-30(28)20-22-36-34(32)26-38(42-36)40-24-14-12-10-8-6-4-2/h15-22,25-26H,3-14,23-24H2,1-2H3
InChIKeyYFBAZEXZHVTLMH-UHFFFAOYSA-N
MW564.77 g/mol
LogP12.12
Rot. Bonds16

About 7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (PubChem CID 58411019) has the molecular formula C38H44O4 and a molecular weight of 564.77 g/mol. Its IUPAC name is 7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.

Molecular Properties

Compound Name7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
PubChem CID58411019
Molecular FormulaC38H44O4
Molecular Weight564.77 g/mol
Exact Mass564.32
IUPAC Name7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCCCCCCCCOc1cc2c(ccc3c2ccc2c4ccc5oc(OCCCCCCCC)cc5c4ccc32)o1
InChIInChI=1S/C38H44O4/c1-3-5-7-9-11-13-23-39-37-25-33-31-17-15-28-27(29(31)19-21-35(33)41-37)16-18-32-30(28)20-22-36-34(32)26-38(42-36)40-24-14-12-10-8-6-4-2/h15-22,25-26H,3-14,23-24H2,1-2H3
InChIKeyYFBAZEXZHVTLMH-UHFFFAOYSA-N
XLogP12.12
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene with MolForge

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Related Compounds

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CID 102053272
7,16-dipentyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
CID 118651498
3,8-dioctoxybenzo[c]chromen-6-one
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7-butoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
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6-decoxy-4-methylchromen-2-one
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7-hexyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58410684
1,4,5,8-tetrahexoxyanthracene
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CID 161038813
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
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Frequently Asked Questions

What is the IUPAC name of 7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The IUPAC name of 7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (CID 58411019) is 7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.
What is the SMILES notation for 7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The canonical SMILES for 7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is CCCCCCCCOc1cc2c(ccc3c2ccc2c4ccc5oc(OCCCCCCCC)cc5c4ccc32)o1.
What is the InChIKey of 7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The InChIKey is YFBAZEXZHVTLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O4/c1-3-5-7-9-11-13-23-39-37-25-33-31-17-15-28-27(29(31)19-21-35(33)41-37)16-18-32-30(28)20-22-36-34(32)26-38(42-36)40-24-14-12-10-8-6-4-2/h15-22,25-26H,3-14,23-24H2,1-2H3.
What are the key properties of 7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene has a molecular weight of 564.77 g/mol, XLogP of 12.12, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is sourced from PubChem (CID 58411019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).