13-butyl-12,25-dioxahexacyclo[11.11.1.02,11.04,9.015,24.016,21]pentacosa-2(11),4,6,8,15(24),16,18,20,22-nonaene-3,10-dione

C27H22O4 — CID 74340057

IUPAC13-butyl-12,25-dioxahexacyclo[11.11.1.02,11.04,9.015,24.016,21]pentacosa-2(11),4,6,8,15(24),16,18,20,22-nonaene-3,10-dione
SMILESCCCCC12Cc3c(ccc4ccccc34)C(O1)C1=C(O2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H22O4/c1-2-3-14-27-15-21-17-9-5-4-8-16(17)12-13-20(21)25(30-27)22-23(28)18-10-6-7-11-19(18)24(29)26(22)31-27/h4-13,25H,2-3,14-15H2,1H3
InChIKeyRHQFOKAZXDDBGQ-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.70
Rot. Bonds3

About 13-butyl-12,25-dioxahexacyclo[11.11.1.02,11.04,9.015,24.016,21]pentacosa-2(11),4,6,8,15(24),16,18,20,22-nonaene-3,10-dione

13-butyl-12,25-dioxahexacyclo[11.11.1.02,11.04,9.015,24.016,21]pentacosa-2(11),4,6,8,15(24),16,18,20,22-nonaene-3,10-dione (PubChem CID 74340057) has the molecular formula C27H22O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 13-butyl-12,25-dioxahexacyclo[11.11.1.02,11.04,9.015,24.016,21]pentacosa-2(11),4,6,8,15(24),16,18,20,22-nonaene-3,10-dione.

Molecular Properties

Compound Name13-butyl-12,25-dioxahexacyclo[11.11.1.02,11.04,9.015,24.016,21]pentacosa-2(11),4,6,8,15(24),16,18,20,22-nonaene-3,10-dione
PubChem CID74340057
Molecular FormulaC27H22O4
Molecular Weight410.47 g/mol
Exact Mass410.15
IUPAC Name13-butyl-12,25-dioxahexacyclo[11.11.1.02,11.04,9.015,24.016,21]pentacosa-2(11),4,6,8,15(24),16,18,20,22-nonaene-3,10-dione
SMILESCCCCC12Cc3c(ccc4ccccc34)C(O1)C1=C(O2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H22O4/c1-2-3-14-27-15-21-17-9-5-4-8-16(17)12-13-20(21)25(30-27)22-23(28)18-10-6-7-11-19(18)24(29)26(22)31-27/h4-13,25H,2-3,14-15H2,1H3
InChIKeyRHQFOKAZXDDBGQ-UHFFFAOYSA-N
XLogP5.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 13-butyl-12,25-dioxahexacyclo[11.11.1.02,11.04,9.015,24.016,21]pentacosa-2(11),4,6,8,15(24),16,18,20,22-nonaene-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-butyl-12,25-dioxahexacyclo[11.11.1.02,11.04,9.015,24.016,21]pentacosa-2(11),4,6,8,15(24),16,18,20,22-nonaene-3,10-dione?
The IUPAC name of 13-butyl-12,25-dioxahexacyclo[11.11.1.02,11.04,9.015,24.016,21]pentacosa-2(11),4,6,8,15(24),16,18,20,22-nonaene-3,10-dione (CID 74340057) is 13-butyl-12,25-dioxahexacyclo[11.11.1.02,11.04,9.015,24.016,21]pentacosa-2(11),4,6,8,15(24),16,18,20,22-nonaene-3,10-dione.
What is the SMILES notation for 13-butyl-12,25-dioxahexacyclo[11.11.1.02,11.04,9.015,24.016,21]pentacosa-2(11),4,6,8,15(24),16,18,20,22-nonaene-3,10-dione?
The canonical SMILES for 13-butyl-12,25-dioxahexacyclo[11.11.1.02,11.04,9.015,24.016,21]pentacosa-2(11),4,6,8,15(24),16,18,20,22-nonaene-3,10-dione is CCCCC12Cc3c(ccc4ccccc34)C(O1)C1=C(O2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 13-butyl-12,25-dioxahexacyclo[11.11.1.02,11.04,9.015,24.016,21]pentacosa-2(11),4,6,8,15(24),16,18,20,22-nonaene-3,10-dione?
The InChIKey is RHQFOKAZXDDBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O4/c1-2-3-14-27-15-21-17-9-5-4-8-16(17)12-13-20(21)25(30-27)22-23(28)18-10-6-7-11-19(18)24(29)26(22)31-27/h4-13,25H,2-3,14-15H2,1H3.
What are the key properties of 13-butyl-12,25-dioxahexacyclo[11.11.1.02,11.04,9.015,24.016,21]pentacosa-2(11),4,6,8,15(24),16,18,20,22-nonaene-3,10-dione?
13-butyl-12,25-dioxahexacyclo[11.11.1.02,11.04,9.015,24.016,21]pentacosa-2(11),4,6,8,15(24),16,18,20,22-nonaene-3,10-dione has a molecular weight of 410.47 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-butyl-12,25-dioxahexacyclo[11.11.1.02,11.04,9.015,24.016,21]pentacosa-2(11),4,6,8,15(24),16,18,20,22-nonaene-3,10-dione is sourced from PubChem (CID 74340057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).