5-butyl-6-hydroxy-9,12-dioxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,14,16,18,20-nonaen-10-one

C23H18O4 — CID 86103019

IUPAC5-butyl-6-hydroxy-9,12-dioxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,14,16,18,20-nonaen-10-one
SMILESCCCCc1cc2c(cc1O)oc(=O)c1oc3ccc4ccccc4c3c12
InChIInChI=1S/C23H18O4/c1-2-3-6-14-11-16-19(12-17(14)24)27-23(25)22-21(16)20-15-8-5-4-7-13(15)9-10-18(20)26-22/h4-5,7-12,24H,2-3,6H2,1H3
InChIKeyKDOXOXVTOCITIY-UHFFFAOYSA-N
MW358.39 g/mol
LogP5.89
Rot. Bonds3

About 5-butyl-6-hydroxy-9,12-dioxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,14,16,18,20-nonaen-10-one

5-butyl-6-hydroxy-9,12-dioxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,14,16,18,20-nonaen-10-one (PubChem CID 86103019) has the molecular formula C23H18O4 and a molecular weight of 358.39 g/mol. Its IUPAC name is 5-butyl-6-hydroxy-9,12-dioxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,14,16,18,20-nonaen-10-one.

Molecular Properties

Compound Name5-butyl-6-hydroxy-9,12-dioxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,14,16,18,20-nonaen-10-one
PubChem CID86103019
Molecular FormulaC23H18O4
Molecular Weight358.39 g/mol
Exact Mass358.12
IUPAC Name5-butyl-6-hydroxy-9,12-dioxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,14,16,18,20-nonaen-10-one
SMILESCCCCc1cc2c(cc1O)oc(=O)c1oc3ccc4ccccc4c3c12
InChIInChI=1S/C23H18O4/c1-2-3-6-14-11-16-19(12-17(14)24)27-23(25)22-21(16)20-15-8-5-4-7-13(15)9-10-18(20)26-22/h4-5,7-12,24H,2-3,6H2,1H3
InChIKeyKDOXOXVTOCITIY-UHFFFAOYSA-N
XLogP5.89
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.39
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-butyl-6-hydroxy-9,12-dioxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,14,16,18,20-nonaen-10-one with MolForge

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Related Compounds

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17-methyl-12,20-dioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17-nonaen-21-one
CID 118531175
7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 118151100
3-butyl-11-oxa-4-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2,5,7,9,13,15,17,19-nonaene
CID 102265136
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3-butyl-8-methylchromen-2-one
CID 162411292
3-butyl-6-fluorochromen-2-one
CID 162411608
3-hydroxy-2-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 5382640
2-undecylnaphthalen-1-ol
CID 139729579
4-butylanthra[2,1-b][1]benzofuran;tris(4-methylanthra[2,1-b][1]benzofuran);4-pentylanthra[2,1-b][1]benzofuran;4-propylanthra[2,1-b][1]benzofuran
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Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-hydroxy-9,12-dioxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,14,16,18,20-nonaen-10-one?
The IUPAC name of 5-butyl-6-hydroxy-9,12-dioxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,14,16,18,20-nonaen-10-one (CID 86103019) is 5-butyl-6-hydroxy-9,12-dioxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,14,16,18,20-nonaen-10-one.
What is the SMILES notation for 5-butyl-6-hydroxy-9,12-dioxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,14,16,18,20-nonaen-10-one?
The canonical SMILES for 5-butyl-6-hydroxy-9,12-dioxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,14,16,18,20-nonaen-10-one is CCCCc1cc2c(cc1O)oc(=O)c1oc3ccc4ccccc4c3c12.
What is the InChIKey of 5-butyl-6-hydroxy-9,12-dioxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,14,16,18,20-nonaen-10-one?
The InChIKey is KDOXOXVTOCITIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4/c1-2-3-6-14-11-16-19(12-17(14)24)27-23(25)22-21(16)20-15-8-5-4-7-13(15)9-10-18(20)26-22/h4-5,7-12,24H,2-3,6H2,1H3.
What are the key properties of 5-butyl-6-hydroxy-9,12-dioxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,14,16,18,20-nonaen-10-one?
5-butyl-6-hydroxy-9,12-dioxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,14,16,18,20-nonaen-10-one has a molecular weight of 358.39 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-hydroxy-9,12-dioxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,14,16,18,20-nonaen-10-one is sourced from PubChem (CID 86103019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).