oxan-2-yl 2-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane-1-carboxylate

C23H32O4 — CID 139782067

IUPACoxan-2-yl 2-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane-1-carboxylate
SMILESO=C(OC1CCCCO1)C12CC(C3C4CCC(C4)C31)C1C3CCC(C3)C12O
InChIInChI=1S/C23H32O4/c24-21(27-17-3-1-2-8-26-17)22-11-16(18-12-4-5-13(9-12)20(18)22)19-14-6-7-15(10-14)23(19,22)25/h12-20,25H,1-11H2
InChIKeyLCWCSCIGUCNTKW-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.52
Rot. Bonds2

About oxan-2-yl 2-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane-1-carboxylate

oxan-2-yl 2-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane-1-carboxylate (PubChem CID 139782067) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is oxan-2-yl 2-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane-1-carboxylate.

Molecular Properties

Compound Nameoxan-2-yl 2-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane-1-carboxylate
PubChem CID139782067
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Nameoxan-2-yl 2-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane-1-carboxylate
SMILESO=C(OC1CCCCO1)C12CC(C3C4CCC(C4)C31)C1C3CCC(C3)C12O
InChIInChI=1S/C23H32O4/c24-21(27-17-3-1-2-8-26-17)22-11-16(18-12-4-5-13(9-12)20(18)22)19-14-6-7-15(10-14)23(19,22)25/h12-20,25H,1-11H2
InChIKeyLCWCSCIGUCNTKW-UHFFFAOYSA-N
XLogP3.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze oxan-2-yl 2-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane-1-carboxylate with MolForge

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Related Compounds

oxan-2-yl adamantane-1-carboxylate
CID 22723774
oxan-2-yl (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 70880668
2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid
CID 154081225
oxan-2-yl 2-methylbut-2-enoate
CID 68809756
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
oxan-2-yl 5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylate
CID 140997261
methyl 1-(oxan-2-yloxy)cyclobutane-1-carboxylate
CID 169100738
tris(oxan-2-yl) benzene-1,3,5-tricarboxylate
CID 139603181
(2,6-dimethylcyclohexyl) oxan-2-yl carbonate
CID 173476655
1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone
CID 122498939
oxan-2-yl 2-bromo-2-methylpropanoate
CID 12570457
oxolan-2-yl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59614228

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 2-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane-1-carboxylate?
The IUPAC name of oxan-2-yl 2-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane-1-carboxylate (CID 139782067) is oxan-2-yl 2-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane-1-carboxylate.
What is the SMILES notation for oxan-2-yl 2-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane-1-carboxylate?
The canonical SMILES for oxan-2-yl 2-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane-1-carboxylate is O=C(OC1CCCCO1)C12CC(C3C4CCC(C4)C31)C1C3CCC(C3)C12O.
What is the InChIKey of oxan-2-yl 2-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane-1-carboxylate?
The InChIKey is LCWCSCIGUCNTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4/c24-21(27-17-3-1-2-8-26-17)22-11-16(18-12-4-5-13(9-12)20(18)22)19-14-6-7-15(10-14)23(19,22)25/h12-20,25H,1-11H2.
What are the key properties of oxan-2-yl 2-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane-1-carboxylate?
oxan-2-yl 2-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane-1-carboxylate has a molecular weight of 372.51 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 2-hydroxyhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane-1-carboxylate is sourced from PubChem (CID 139782067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).