(5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine

C19H36OS — CID 170357383

IUPAC(5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine
SMILESCC(C)C1OC(C(C)C)C(C(C)C)C(C)(C)C/C=C/CS1
InChIInChI=1S/C19H36OS/c1-13(2)16-17(14(3)4)20-18(15(5)6)21-12-10-9-11-19(16,7)8/h9-10,13-18H,11-12H2,1-8H3/b10-9+
InChIKeyOEZAQEZHYMGQBJ-MDZDMXLPSA-N
MW312.56 g/mol
LogP6.00
Rot. Bonds3

About (5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine

(5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine (PubChem CID 170357383) has the molecular formula C19H36OS and a molecular weight of 312.56 g/mol. Its IUPAC name is (5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine.

Molecular Properties

Compound Name(5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine
PubChem CID170357383
Molecular FormulaC19H36OS
Molecular Weight312.56 g/mol
Exact Mass312.25
IUPAC Name(5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine
SMILESCC(C)C1OC(C(C)C)C(C(C)C)C(C)(C)C/C=C/CS1
InChIInChI=1S/C19H36OS/c1-13(2)16-17(14(3)4)20-18(15(5)6)21-12-10-9-11-19(16,7)8/h9-10,13-18H,11-12H2,1-8H3/b10-9+
InChIKeyOEZAQEZHYMGQBJ-MDZDMXLPSA-N
XLogP6.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.56
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine?
The IUPAC name of (5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine (CID 170357383) is (5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine.
What is the SMILES notation for (5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine?
The canonical SMILES for (5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine is CC(C)C1OC(C(C)C)C(C(C)C)C(C)(C)C/C=C/CS1.
What is the InChIKey of (5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine?
The InChIKey is OEZAQEZHYMGQBJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H36OS/c1-13(2)16-17(14(3)4)20-18(15(5)6)21-12-10-9-11-19(16,7)8/h9-10,13-18H,11-12H2,1-8H3/b10-9+.
What are the key properties of (5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine?
(5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine has a molecular weight of 312.56 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine is sourced from PubChem (CID 170357383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).