3-cyclooctyl-2,3-dihydro-1,4-benzoxathiin-7-ol;1-(2-phenoxyethyl)piperidine

C29H41NO3S — CID 142137642

IUPAC3-cyclooctyl-2,3-dihydro-1,4-benzoxathiin-7-ol;1-(2-phenoxyethyl)piperidine
SMILESOc1ccc2c(c1)OCC(C1CCCCCCC1)S2.c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C16H22O2S.C13H19NO/c17-13-8-9-15-14(10-13)18-11-16(19-15)12-6-4-2-1-3-5-7-12;1-3-7-13(8-4-1)15-12-11-14-9-5-2-6-10-14/h8-10,12,16-17H,1-7,11H2;1,3-4,7-8H,2,5-6,9-12H2
InChIKeyMRPITMQDDXAKJP-UHFFFAOYSA-N
MW483.72 g/mol
LogP7.16
Rot. Bonds5

About 3-cyclooctyl-2,3-dihydro-1,4-benzoxathiin-7-ol;1-(2-phenoxyethyl)piperidine

3-cyclooctyl-2,3-dihydro-1,4-benzoxathiin-7-ol;1-(2-phenoxyethyl)piperidine (PubChem CID 142137642) has the molecular formula C29H41NO3S and a molecular weight of 483.72 g/mol. Its IUPAC name is 3-cyclooctyl-2,3-dihydro-1,4-benzoxathiin-7-ol;1-(2-phenoxyethyl)piperidine.

Molecular Properties

Compound Name3-cyclooctyl-2,3-dihydro-1,4-benzoxathiin-7-ol;1-(2-phenoxyethyl)piperidine
PubChem CID142137642
Molecular FormulaC29H41NO3S
Molecular Weight483.72 g/mol
Exact Mass483.28
IUPAC Name3-cyclooctyl-2,3-dihydro-1,4-benzoxathiin-7-ol;1-(2-phenoxyethyl)piperidine
SMILESOc1ccc2c(c1)OCC(C1CCCCCCC1)S2.c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C16H22O2S.C13H19NO/c17-13-8-9-15-14(10-13)18-11-16(19-15)12-6-4-2-1-3-5-7-12;1-3-7-13(8-4-1)15-12-11-14-9-5-2-6-10-14/h8-10,12,16-17H,1-7,11H2;1,3-4,7-8H,2,5-6,9-12H2
InChIKeyMRPITMQDDXAKJP-UHFFFAOYSA-N
XLogP7.16
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.72
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine
CID 142952789
3-phenyl-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-2,3-dihydrochromen-7-ol
CID 74047256
(3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 20703954
(3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67603491
(3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 86757590
5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol
CID 10207063
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
(19R)-19-[4-(2-piperidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2,4,6,12(17),13,15-heptaen-15-ol
CID 44596575
3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromene-5,7-diol
CID 12017767
(3R,4R)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67558949
(3S)-4-methyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
CID 166631720
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683

Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-2,3-dihydro-1,4-benzoxathiin-7-ol;1-(2-phenoxyethyl)piperidine?
The IUPAC name of 3-cyclooctyl-2,3-dihydro-1,4-benzoxathiin-7-ol;1-(2-phenoxyethyl)piperidine (CID 142137642) is 3-cyclooctyl-2,3-dihydro-1,4-benzoxathiin-7-ol;1-(2-phenoxyethyl)piperidine.
What is the SMILES notation for 3-cyclooctyl-2,3-dihydro-1,4-benzoxathiin-7-ol;1-(2-phenoxyethyl)piperidine?
The canonical SMILES for 3-cyclooctyl-2,3-dihydro-1,4-benzoxathiin-7-ol;1-(2-phenoxyethyl)piperidine is Oc1ccc2c(c1)OCC(C1CCCCCCC1)S2.c1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of 3-cyclooctyl-2,3-dihydro-1,4-benzoxathiin-7-ol;1-(2-phenoxyethyl)piperidine?
The InChIKey is MRPITMQDDXAKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S.C13H19NO/c17-13-8-9-15-14(10-13)18-11-16(19-15)12-6-4-2-1-3-5-7-12;1-3-7-13(8-4-1)15-12-11-14-9-5-2-6-10-14/h8-10,12,16-17H,1-7,11H2;1,3-4,7-8H,2,5-6,9-12H2.
What are the key properties of 3-cyclooctyl-2,3-dihydro-1,4-benzoxathiin-7-ol;1-(2-phenoxyethyl)piperidine?
3-cyclooctyl-2,3-dihydro-1,4-benzoxathiin-7-ol;1-(2-phenoxyethyl)piperidine has a molecular weight of 483.72 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-2,3-dihydro-1,4-benzoxathiin-7-ol;1-(2-phenoxyethyl)piperidine is sourced from PubChem (CID 142137642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).