7-(3-methylbut-1-ynyl)-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

C27H18O2 — CID 143948911

IUPAC7-(3-methylbut-1-ynyl)-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
SMILESCC(C)C#Cc1cc2c(ccc3c2ccc2c4ccc5occc5c4ccc32)o1
InChIInChI=1S/C27H18O2/c1-16(2)3-4-17-15-25-23-8-6-18-19(21(23)10-12-27(25)29-17)5-7-22-20(18)9-11-26-24(22)13-14-28-26/h5-16H,1-2H3
InChIKeyPHZQBXVFRSDWCI-UHFFFAOYSA-N
MW374.44 g/mol
LogP7.65
Rot. Bonds

About 7-(3-methylbut-1-ynyl)-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-(3-methylbut-1-ynyl)-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 143948911) has the molecular formula C27H18O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 7-(3-methylbut-1-ynyl)-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-(3-methylbut-1-ynyl)-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 CID143948911
Molecular FormulaC27H18O2
Molecular Weight374.44 g/mol
Exact Mass374.13
IUPAC Name7-(3-methylbut-1-ynyl)-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
SMILESCC(C)C#Cc1cc2c(ccc3c2ccc2c4ccc5occc5c4ccc32)o1
InChIInChI=1S/C27H18O2/c1-16(2)3-4-17-15-25-23-8-6-18-19(21(23)10-12-27(25)29-17)5-7-22-20(18)9-11-26-24(22)13-14-28-26/h5-16H,1-2H3
InChIKeyPHZQBXVFRSDWCI-UHFFFAOYSA-N
XLogP7.65
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(3-methylbut-1-ynyl)-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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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylbut-1-ynyl)-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-(3-methylbut-1-ynyl)-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 143948911) is 7-(3-methylbut-1-ynyl)-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-(3-methylbut-1-ynyl)-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-(3-methylbut-1-ynyl)-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 CC(C)C#Cc1cc2c(ccc3c2ccc2c4ccc5occc5c4ccc32)o1.
What is the InChIKey of 7-(3-methylbut-1-ynyl)-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 PHZQBXVFRSDWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O2/c1-16(2)3-4-17-15-25-23-8-6-18-19(21(23)10-12-27(25)29-17)5-7-22-20(18)9-11-26-24(22)13-14-28-26/h5-16H,1-2H3.
What are the key properties of 7-(3-methylbut-1-ynyl)-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-(3-methylbut-1-ynyl)-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 374.44 g/mol, XLogP of 7.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylbut-1-ynyl)-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 143948911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).