12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-ol

C23H26O3 — CID 118444981

IUPAC12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-ol
SMILESOC1COc2ccc3c(c2-c2c(ccc4c2CCCC4)OC1)CCCC3
InChIInChI=1S/C23H26O3/c24-17-13-25-20-11-9-15-5-1-3-7-18(15)22(20)23-19-8-4-2-6-16(19)10-12-21(23)26-14-17/h9-12,17,24H,1-8,13-14H2
InChIKeyKMIBPELPCXZDKI-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.24
Rot. Bonds

About 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-ol

12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-ol (PubChem CID 118444981) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-ol.

Molecular Properties

Compound Name12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-ol
PubChem CID118444981
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-ol
SMILESOC1COc2ccc3c(c2-c2c(ccc4c2CCCC4)OC1)CCCC3
InChIInChI=1S/C23H26O3/c24-17-13-25-20-11-9-15-5-1-3-7-18(15)22(20)23-19-8-4-2-6-16(19)10-12-21(23)26-14-17/h9-12,17,24H,1-8,13-14H2
InChIKeyKMIBPELPCXZDKI-UHFFFAOYSA-N
XLogP4.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-ol?
The IUPAC name of 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-ol (CID 118444981) is 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-ol.
What is the SMILES notation for 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-ol?
The canonical SMILES for 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-ol is OC1COc2ccc3c(c2-c2c(ccc4c2CCCC4)OC1)CCCC3.
What is the InChIKey of 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-ol?
The InChIKey is KMIBPELPCXZDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3/c24-17-13-25-20-11-9-15-5-1-3-7-18(15)22(20)23-19-8-4-2-6-16(19)10-12-21(23)26-14-17/h9-12,17,24H,1-8,13-14H2.
What are the key properties of 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-ol?
12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-ol has a molecular weight of 350.46 g/mol, XLogP of 4.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),9,18,20(25)-hexaen-14-ol is sourced from PubChem (CID 118444981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).