2-[2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,3-dioxan-4-yl]-5-hydroxy-2,6,10-trimethylpentadeca-10,14-dien-3-one

C28H45NO4S — CID 54097984

IUPAC2-[2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,3-dioxan-4-yl]-5-hydroxy-2,6,10-trimethylpentadeca-10,14-dien-3-one
SMILESC=CCCC=C(C)CCCC(C)C(O)CC(=O)C(C)(C)C1(c2csc(C)n2)CCOC(C)(C)O1
InChIInChI=1S/C28H45NO4S/c1-9-10-11-13-20(2)14-12-15-21(3)23(30)18-25(31)26(5,6)28(24-19-34-22(4)29-24)16-17-32-27(7,8)33-28/h9,13,19,21,23,30H,1,10-12,14-18H2,2-8H3
InChIKeyMYMUQFIGWIBPRT-UHFFFAOYSA-N
MW491.74 g/mol
LogP6.89
Rot. Bonds13

About 2-[2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,3-dioxan-4-yl]-5-hydroxy-2,6,10-trimethylpentadeca-10,14-dien-3-one

2-[2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,3-dioxan-4-yl]-5-hydroxy-2,6,10-trimethylpentadeca-10,14-dien-3-one (PubChem CID 54097984) has the molecular formula C28H45NO4S and a molecular weight of 491.74 g/mol. Its IUPAC name is 2-[2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,3-dioxan-4-yl]-5-hydroxy-2,6,10-trimethylpentadeca-10,14-dien-3-one.

Molecular Properties

Compound Name2-[2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,3-dioxan-4-yl]-5-hydroxy-2,6,10-trimethylpentadeca-10,14-dien-3-one
PubChem CID54097984
Molecular FormulaC28H45NO4S
Molecular Weight491.74 g/mol
Exact Mass491.31
IUPAC Name2-[2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,3-dioxan-4-yl]-5-hydroxy-2,6,10-trimethylpentadeca-10,14-dien-3-one
SMILESC=CCCC=C(C)CCCC(C)C(O)CC(=O)C(C)(C)C1(c2csc(C)n2)CCOC(C)(C)O1
InChIInChI=1S/C28H45NO4S/c1-9-10-11-13-20(2)14-12-15-21(3)23(30)18-25(31)26(5,6)28(24-19-34-22(4)29-24)16-17-32-27(7,8)33-28/h9,13,19,21,23,30H,1,10-12,14-18H2,2-8H3
InChIKeyMYMUQFIGWIBPRT-UHFFFAOYSA-N
XLogP6.89
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.74
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,3-dioxan-4-yl]-5-hydroxy-2,6,10-trimethylpentadeca-10,14-dien-3-one?
The IUPAC name of 2-[2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,3-dioxan-4-yl]-5-hydroxy-2,6,10-trimethylpentadeca-10,14-dien-3-one (CID 54097984) is 2-[2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,3-dioxan-4-yl]-5-hydroxy-2,6,10-trimethylpentadeca-10,14-dien-3-one.
What is the SMILES notation for 2-[2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,3-dioxan-4-yl]-5-hydroxy-2,6,10-trimethylpentadeca-10,14-dien-3-one?
The canonical SMILES for 2-[2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,3-dioxan-4-yl]-5-hydroxy-2,6,10-trimethylpentadeca-10,14-dien-3-one is C=CCCC=C(C)CCCC(C)C(O)CC(=O)C(C)(C)C1(c2csc(C)n2)CCOC(C)(C)O1.
What is the InChIKey of 2-[2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,3-dioxan-4-yl]-5-hydroxy-2,6,10-trimethylpentadeca-10,14-dien-3-one?
The InChIKey is MYMUQFIGWIBPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO4S/c1-9-10-11-13-20(2)14-12-15-21(3)23(30)18-25(31)26(5,6)28(24-19-34-22(4)29-24)16-17-32-27(7,8)33-28/h9,13,19,21,23,30H,1,10-12,14-18H2,2-8H3.
What are the key properties of 2-[2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,3-dioxan-4-yl]-5-hydroxy-2,6,10-trimethylpentadeca-10,14-dien-3-one?
2-[2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,3-dioxan-4-yl]-5-hydroxy-2,6,10-trimethylpentadeca-10,14-dien-3-one has a molecular weight of 491.74 g/mol, XLogP of 6.89, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,3-dioxan-4-yl]-5-hydroxy-2,6,10-trimethylpentadeca-10,14-dien-3-one is sourced from PubChem (CID 54097984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).