[(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate

C13H22O4 — CID 58537544

IUPAC[(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate
SMILESC=CCO[C@H]1OC(C)[C@@H](OC(C)=O)C(C)[C@H]1C
InChIInChI=1S/C13H22O4/c1-6-7-15-13-9(3)8(2)12(10(4)16-13)17-11(5)14/h6,8-10,12-13H,1,7H2,2-5H3/t8?,9-,10?,12+,13+/m1/s1
InChIKeyCGZXLSWTSCBUAW-RIEJWSOOSA-N
MW242.31 g/mol
LogP2.14
Rot. Bonds4

About [(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate

[(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate (PubChem CID 58537544) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate
PubChem CID58537544
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate
SMILESC=CCO[C@H]1OC(C)[C@@H](OC(C)=O)C(C)[C@H]1C
InChIInChI=1S/C13H22O4/c1-6-7-15-13-9(3)8(2)12(10(4)16-13)17-11(5)14/h6,8-10,12-13H,1,7H2,2-5H3/t8?,9-,10?,12+,13+/m1/s1
InChIKeyCGZXLSWTSCBUAW-RIEJWSOOSA-N
XLogP2.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 46191840
[(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 89014502
[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11163924
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
CID 102115792
sodium (3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl)methanesulfonate
CID 90661229
[(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate
CID 71182491
[(2S,4S,5R)-5-hydroxy-2,4,6-trimethyloxan-3-yl] acetate
CID 167580238
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 7077020
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11100057
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 16739319

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate?
The IUPAC name of [(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate (CID 58537544) is [(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate is C=CCO[C@H]1OC(C)[C@@H](OC(C)=O)C(C)[C@H]1C.
What is the InChIKey of [(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate?
The InChIKey is CGZXLSWTSCBUAW-RIEJWSOOSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-7-15-13-9(3)8(2)12(10(4)16-13)17-11(5)14/h6,8-10,12-13H,1,7H2,2-5H3/t8?,9-,10?,12+,13+/m1/s1.
What are the key properties of [(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate?
[(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate has a molecular weight of 242.31 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate is sourced from PubChem (CID 58537544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).