(2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one

C13H22O3 — CID 100924143

IUPAC(2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one
SMILESCC(C)/C=C1\C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C13H22O3/c1-8(2)7-10-9(3)15-12(13(4,5)6)16-11(10)14/h7-9,12H,1-6H3/b10-7-/t9-,12-/m1/s1
InChIKeyMSLBREONDTXBIO-CBAREYPASA-N
MW226.32 g/mol
LogP2.90
Rot. Bonds1

About (2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one

(2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one (PubChem CID 100924143) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one
PubChem CID100924143
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one
SMILESCC(C)/C=C1\C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C13H22O3/c1-8(2)7-10-9(3)15-12(13(4,5)6)16-11(10)14/h7-9,12H,1-6H3/b10-7-/t9-,12-/m1/s1
InChIKeyMSLBREONDTXBIO-CBAREYPASA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one with MolForge

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Related Compounds

(2R,5R)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one
CID 91701869
(3Z)-4,5,5-trimethyl-3-(2-methylpropylidene)oxolan-2-one
CID 23245214
2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one
CID 550947
(2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one
CID 15362390
(2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one
CID 14739200
(4R,5Z)-4-methyl-5-(2-methylpropylidene)cyclopent-2-en-1-one
CID 101345011
(2R,3R,4R,6R)-6-tert-butyl-2,4-dimethyl-5,7-dioxaspiro[2.5]octan-8-one
CID 15362395
methyl (2Z)-2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-ylidene]acetate
CID 16663498
(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one
CID 14739252
(2R,5S,6R)-2-tert-butyl-6-methyl-5-(3-trimethylsilylbuta-1,2-dienyl)-1,3-dioxan-4-one
CID 134983316
(4R)-8-tert-butyl-4,10-dimethyl-7,9-dioxa-1,2-diazaspiro[4.5]dec-1-en-6-one
CID 100955096
(2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10765914

Frequently Asked Questions

What is the IUPAC name of (2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one?
The IUPAC name of (2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one (CID 100924143) is (2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one?
The canonical SMILES for (2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one is CC(C)/C=C1\C(=O)O[C@H](C(C)(C)C)O[C@@H]1C.
What is the InChIKey of (2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one?
The InChIKey is MSLBREONDTXBIO-CBAREYPASA-N. The full InChI is InChI=1S/C13H22O3/c1-8(2)7-10-9(3)15-12(13(4,5)6)16-11(10)14/h7-9,12H,1-6H3/b10-7-/t9-,12-/m1/s1.
What are the key properties of (2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one?
(2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one has a molecular weight of 226.32 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one is sourced from PubChem (CID 100924143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).