(3S)-3-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]butan-2-one

C14H24O3 — CID 71534370

IUPAC(3S)-3-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]butan-2-one
SMILESC=CC[C@@H]1OC(C)(C)O[C@@H]([C@H](C)C(C)=O)[C@@H]1C
InChIInChI=1S/C14H24O3/c1-7-8-12-10(3)13(9(2)11(4)15)17-14(5,6)16-12/h7,9-10,12-13H,1,8H2,2-6H3/t9-,10-,12+,13+/m1/s1
InChIKeyBLNQMIQBTNXVLF-AAXDQBDMSA-N
MW240.34 g/mol
LogP2.94
Rot. Bonds4

About (3S)-3-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]butan-2-one

(3S)-3-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]butan-2-one (PubChem CID 71534370) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (3S)-3-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]butan-2-one
PubChem CID71534370
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(3S)-3-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]butan-2-one
SMILESC=CC[C@@H]1OC(C)(C)O[C@@H]([C@H](C)C(C)=O)[C@@H]1C
InChIInChI=1S/C14H24O3/c1-7-8-12-10(3)13(9(2)11(4)15)17-14(5,6)16-12/h7,9-10,12-13H,1,8H2,2-6H3/t9-,10-,12+,13+/m1/s1
InChIKeyBLNQMIQBTNXVLF-AAXDQBDMSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-3-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-(2-methyl-3-oxo-hept-6-en-2-yl)-2,2-dimethyl-[1,3]dioxane
CID 10171428
(2S,3R,6R)-2-hex-5-enyl-3,6-dimethyloxan-4-one
CID 9794332
3-Allyl-6-butyltetrahydro-pyrane-2,4-dione
CID 11344852
1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone
CID 101377745
1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone
CID 135067487
2-[(2S,4S,5S,6S)-4-(methoxymethoxy)-5-methyl-6-prop-2-enyloxan-2-yl]-1-[(1R,2R)-2-methylcyclopropyl]ethanone
CID 145945180
methyl 2-((2R,3R,5R,6S)-6-((R)-but-3-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)acetate
CID 154731549
(3R,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione
CID 59891851
(5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione
CID 59891888
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyloct-7-en-3-one
CID 69990484
3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione
CID 142114728
(3S,5R,6S)-3,5-dimethyl-6-[(2S)-pent-4-en-2-yl]oxane-2,4-dione
CID 142114739

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]butan-2-one?
The IUPAC name of (3S)-3-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]butan-2-one (CID 71534370) is (3S)-3-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]butan-2-one.
What is the SMILES notation for (3S)-3-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]butan-2-one?
The canonical SMILES for (3S)-3-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]butan-2-one is C=CC[C@@H]1OC(C)(C)O[C@@H]([C@H](C)C(C)=O)[C@@H]1C.
What is the InChIKey of (3S)-3-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]butan-2-one?
The InChIKey is BLNQMIQBTNXVLF-AAXDQBDMSA-N. The full InChI is InChI=1S/C14H24O3/c1-7-8-12-10(3)13(9(2)11(4)15)17-14(5,6)16-12/h7,9-10,12-13H,1,8H2,2-6H3/t9-,10-,12+,13+/m1/s1.
What are the key properties of (3S)-3-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]butan-2-one?
(3S)-3-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]butan-2-one has a molecular weight of 240.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4R,5R,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]butan-2-one is sourced from PubChem (CID 71534370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).