3,9,17-trioxahexacyclo[10.4.1.01,12.02,4.04,10.08,10]heptadecan-11-ol

C14H18O4 — CID 11357136

IUPAC3,9,17-trioxahexacyclo[10.4.1.01,12.02,4.04,10.08,10]heptadecan-11-ol
SMILESOC1C23CCCCC2(O3)C2OC23CCCC2OC213
InChIInChI=1S/C14H18O4/c15-9-11-5-1-2-6-12(11,18-11)10-13(17-10)7-3-4-8-14(9,13)16-8/h8-10,15H,1-7H2
InChIKeyKDGCQPVRDNWVMV-UHFFFAOYSA-N
MW250.29 g/mol
LogP0.90
Rot. Bonds

About 3,9,17-trioxahexacyclo[10.4.1.01,12.02,4.04,10.08,10]heptadecan-11-ol

3,9,17-trioxahexacyclo[10.4.1.01,12.02,4.04,10.08,10]heptadecan-11-ol (PubChem CID 11357136) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3,9,17-trioxahexacyclo[10.4.1.01,12.02,4.04,10.08,10]heptadecan-11-ol.

Molecular Properties

Compound Name3,9,17-trioxahexacyclo[10.4.1.01,12.02,4.04,10.08,10]heptadecan-11-ol
PubChem CID11357136
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3,9,17-trioxahexacyclo[10.4.1.01,12.02,4.04,10.08,10]heptadecan-11-ol
SMILESOC1C23CCCCC2(O3)C2OC23CCCC2OC213
InChIInChI=1S/C14H18O4/c15-9-11-5-1-2-6-12(11,18-11)10-13(17-10)7-3-4-8-14(9,13)16-8/h8-10,15H,1-7H2
InChIKeyKDGCQPVRDNWVMV-UHFFFAOYSA-N
XLogP0.90
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,9,17-trioxahexacyclo[10.4.1.01,12.02,4.04,10.08,10]heptadecan-11-ol?
The IUPAC name of 3,9,17-trioxahexacyclo[10.4.1.01,12.02,4.04,10.08,10]heptadecan-11-ol (CID 11357136) is 3,9,17-trioxahexacyclo[10.4.1.01,12.02,4.04,10.08,10]heptadecan-11-ol.
What is the SMILES notation for 3,9,17-trioxahexacyclo[10.4.1.01,12.02,4.04,10.08,10]heptadecan-11-ol?
The canonical SMILES for 3,9,17-trioxahexacyclo[10.4.1.01,12.02,4.04,10.08,10]heptadecan-11-ol is OC1C23CCCCC2(O3)C2OC23CCCC2OC213.
What is the InChIKey of 3,9,17-trioxahexacyclo[10.4.1.01,12.02,4.04,10.08,10]heptadecan-11-ol?
The InChIKey is KDGCQPVRDNWVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c15-9-11-5-1-2-6-12(11,18-11)10-13(17-10)7-3-4-8-14(9,13)16-8/h8-10,15H,1-7H2.
What are the key properties of 3,9,17-trioxahexacyclo[10.4.1.01,12.02,4.04,10.08,10]heptadecan-11-ol?
3,9,17-trioxahexacyclo[10.4.1.01,12.02,4.04,10.08,10]heptadecan-11-ol has a molecular weight of 250.29 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,17-trioxahexacyclo[10.4.1.01,12.02,4.04,10.08,10]heptadecan-11-ol is sourced from PubChem (CID 11357136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).