(11Z)-4,5,7-tri(propan-2-yl)-6-oxa-8-thiaspiro[2.9]dodec-11-ene

C19H34OS — CID 176871478

IUPAC(11Z)-4,5,7-tri(propan-2-yl)-6-oxa-8-thiaspiro[2.9]dodec-11-ene
SMILESCC(C)C1OC(C(C)C)C(C(C)C)C2(/C=C\CCS1)CC2
InChIInChI=1S/C19H34OS/c1-13(2)16-17(14(3)4)20-18(15(5)6)21-12-8-7-9-19(16)10-11-19/h7,9,13-18H,8,10-12H2,1-6H3/b9-7-
InChIKeyNGAAAUWPFLIOPO-CLFYSBASSA-N
MW310.55 g/mol
LogP5.76
Rot. Bonds3

About (11Z)-4,5,7-tri(propan-2-yl)-6-oxa-8-thiaspiro[2.9]dodec-11-ene

(11Z)-4,5,7-tri(propan-2-yl)-6-oxa-8-thiaspiro[2.9]dodec-11-ene (PubChem CID 176871478) has the molecular formula C19H34OS and a molecular weight of 310.55 g/mol. Its IUPAC name is (11Z)-4,5,7-tri(propan-2-yl)-6-oxa-8-thiaspiro[2.9]dodec-11-ene.

Molecular Properties

Compound Name(11Z)-4,5,7-tri(propan-2-yl)-6-oxa-8-thiaspiro[2.9]dodec-11-ene
PubChem CID176871478
Molecular FormulaC19H34OS
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name(11Z)-4,5,7-tri(propan-2-yl)-6-oxa-8-thiaspiro[2.9]dodec-11-ene
SMILESCC(C)C1OC(C(C)C)C(C(C)C)C2(/C=C\CCS1)CC2
InChIInChI=1S/C19H34OS/c1-13(2)16-17(14(3)4)20-18(15(5)6)21-12-8-7-9-19(16)10-11-19/h7,9,13-18H,8,10-12H2,1-6H3/b9-7-
InChIKeyNGAAAUWPFLIOPO-CLFYSBASSA-N
XLogP5.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (11Z)-4,5,7-tri(propan-2-yl)-6-oxa-8-thiaspiro[2.9]dodec-11-ene with MolForge

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Related Compounds

[2-(3,5-Dimethylhept-6-en-3-yl)cyclopropyl]-(3-methoxypentan-3-yl)-methyl-methyl-lambda4-sulfane
CID 123737229
(1E)-5-tert-butylsulfanylcyclooctene;(1E)-5-(2,2-dimethylpropyl)cyclooctene;(1E)-5-[(2-methylpropan-2-yl)oxy]cyclooctene
CID 160746700
(5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine
CID 170357383
(6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine
CID 170357406
(6E)-2,9,10-tri(propan-2-yl)-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357432
(6E)-8-methyl-2,9,10-tri(propan-2-yl)-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357468
(6E)-10-butan-2-yl-8,9-dimethyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357515
(6E)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357582
(6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357667
(6Z)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine
CID 170357715
(6Z)-10-butan-2-yl-2,8,9-trimethyl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357722
(6Z)-10-butan-2-yl-8,9-dimethyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357770

Frequently Asked Questions

What is the IUPAC name of (11Z)-4,5,7-tri(propan-2-yl)-6-oxa-8-thiaspiro[2.9]dodec-11-ene?
The IUPAC name of (11Z)-4,5,7-tri(propan-2-yl)-6-oxa-8-thiaspiro[2.9]dodec-11-ene (CID 176871478) is (11Z)-4,5,7-tri(propan-2-yl)-6-oxa-8-thiaspiro[2.9]dodec-11-ene.
What is the SMILES notation for (11Z)-4,5,7-tri(propan-2-yl)-6-oxa-8-thiaspiro[2.9]dodec-11-ene?
The canonical SMILES for (11Z)-4,5,7-tri(propan-2-yl)-6-oxa-8-thiaspiro[2.9]dodec-11-ene is CC(C)C1OC(C(C)C)C(C(C)C)C2(/C=C\CCS1)CC2.
What is the InChIKey of (11Z)-4,5,7-tri(propan-2-yl)-6-oxa-8-thiaspiro[2.9]dodec-11-ene?
The InChIKey is NGAAAUWPFLIOPO-CLFYSBASSA-N. The full InChI is InChI=1S/C19H34OS/c1-13(2)16-17(14(3)4)20-18(15(5)6)21-12-8-7-9-19(16)10-11-19/h7,9,13-18H,8,10-12H2,1-6H3/b9-7-.
What are the key properties of (11Z)-4,5,7-tri(propan-2-yl)-6-oxa-8-thiaspiro[2.9]dodec-11-ene?
(11Z)-4,5,7-tri(propan-2-yl)-6-oxa-8-thiaspiro[2.9]dodec-11-ene has a molecular weight of 310.55 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-4,5,7-tri(propan-2-yl)-6-oxa-8-thiaspiro[2.9]dodec-11-ene is sourced from PubChem (CID 176871478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).