[(3S,6R)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C19H28O6 — CID 134842721

IUPAC[(3S,6R)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC=C1C[C@@H](O[C@H]2C=C[C@H](OC(C)=O)C(COC(C)=O)O2)CCC1(C)C
InChIInChI=1S/C19H28O6/c1-12-10-15(8-9-19(12,4)5)24-18-7-6-16(23-14(3)21)17(25-18)11-22-13(2)20/h6-7,15-18H,1,8-11H2,2-5H3/t15-,16-,17?,18+/m0/s1
InChIKeyIXHOHGFXIIZVNW-UKSPMXFCSA-N
MW352.43 g/mol
LogP2.91
Rot. Bonds5

About [(3S,6R)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(3S,6R)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134842721) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(3S,6R)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134842721
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name[(3S,6R)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC=C1C[C@@H](O[C@H]2C=C[C@H](OC(C)=O)C(COC(C)=O)O2)CCC1(C)C
InChIInChI=1S/C19H28O6/c1-12-10-15(8-9-19(12,4)5)24-18-7-6-16(23-14(3)21)17(25-18)11-22-13(2)20/h6-7,15-18H,1,8-11H2,2-5H3/t15-,16-,17?,18+/m0/s1
InChIKeyIXHOHGFXIIZVNW-UKSPMXFCSA-N
XLogP2.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyloxy-6-cyclohexyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14104654
[(2R,3S)-3-acetyloxy-6-cyclohexyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 14104655
[(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 132839492
[(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842719
[3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135015335
[(3S,6S)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135022432
2H-Pyran, 5-acetoxy-6-acetoxymethyl-5,6-dihydro-2-[4-(4-pentylcyclohexyl)cyclohexyloxy]-
CID 573847
5-[1-(2-Cyclohexyloxyethoxy)ethoxy]-2-(2,2,6-trimethylheptan-4-yl)cyclohexa-1,3-diene
CID 123779515
[(E,2R)-2-[(4R)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] acetate
CID 132061773
[(E,2R)-2-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] acetate
CID 134427490
[(E,1S)-1-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-2,3-dimethylpent-2-enyl] acetate
CID 134427491
[(E,1S)-1-[(4R)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-2,3-dimethylpent-2-enyl] acetate
CID 155061446

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(3S,6R)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 134842721) is [(3S,6R)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6R)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(3S,6R)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is C=C1C[C@@H](O[C@H]2C=C[C@H](OC(C)=O)C(COC(C)=O)O2)CCC1(C)C.
What is the InChIKey of [(3S,6R)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is IXHOHGFXIIZVNW-UKSPMXFCSA-N. The full InChI is InChI=1S/C19H28O6/c1-12-10-15(8-9-19(12,4)5)24-18-7-6-16(23-14(3)21)17(25-18)11-22-13(2)20/h6-7,15-18H,1,8-11H2,2-5H3/t15-,16-,17?,18+/m0/s1.
What are the key properties of [(3S,6R)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(3S,6R)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 352.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134842721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).