[(1S,3S,4S,5S,6S)-5-hydroxy-3,5-dimethyl-2,7-dioxabicyclo[4.1.0]heptan-4-yl] acetate

C9H14O5 — CID 101230085

IUPAC[(1S,3S,4S,5S,6S)-5-hydroxy-3,5-dimethyl-2,7-dioxabicyclo[4.1.0]heptan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)O[C@H]2O[C@H]2[C@@]1(C)O
InChIInChI=1S/C9H14O5/c1-4-6(13-5(2)10)9(3,11)7-8(12-4)14-7/h4,6-8,11H,1-3H3/t4-,6-,7+,8-,9-/m0/s1
InChIKeyFKMNUUIHWRBGRC-LOSPZJHSSA-N
MW202.21 g/mol
LogP-0.19
Rot. Bonds1

About [(1S,3S,4S,5S,6S)-5-hydroxy-3,5-dimethyl-2,7-dioxabicyclo[4.1.0]heptan-4-yl] acetate

[(1S,3S,4S,5S,6S)-5-hydroxy-3,5-dimethyl-2,7-dioxabicyclo[4.1.0]heptan-4-yl] acetate (PubChem CID 101230085) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is [(1S,3S,4S,5S,6S)-5-hydroxy-3,5-dimethyl-2,7-dioxabicyclo[4.1.0]heptan-4-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,4S,5S,6S)-5-hydroxy-3,5-dimethyl-2,7-dioxabicyclo[4.1.0]heptan-4-yl] acetate
PubChem CID101230085
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name[(1S,3S,4S,5S,6S)-5-hydroxy-3,5-dimethyl-2,7-dioxabicyclo[4.1.0]heptan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)O[C@H]2O[C@H]2[C@@]1(C)O
InChIInChI=1S/C9H14O5/c1-4-6(13-5(2)10)9(3,11)7-8(12-4)14-7/h4,6-8,11H,1-3H3/t4-,6-,7+,8-,9-/m0/s1
InChIKeyFKMNUUIHWRBGRC-LOSPZJHSSA-N
XLogP-0.19
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R)-4,5-diacetyloxy-2,4-dimethyloxolan-3-yl] acetate
CID 101385511
[(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate
CID 91125579
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromo-6-hydroxy-2-methyloxan-3-yl] acetate
CID 69341993
[(6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 70880346
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(2S,3R,4R)-4-acetyloxy-5,5-difluoro-6-hydroxy-2-methyloxan-3-yl] acetate
CID 11482550
[(2S,3R,4R,6S)-6-fluoro-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 10828122
[(2S,3S,4R,5S)-4,5,6-triacetyl-4,5,6-trihydroxy-2-methyloxan-3-yl] acetate
CID 155670778
[(2R,3aR,5S,6S,7R,7aR)-7-acetyloxy-2-cyano-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
CID 14035379
[(2S,3S,3aR,6R,6aR)-2,6-dimethyl-3a-phenylmethoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-3-yl] acetate
CID 58231566
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-azidooxy-6-hydroxy-2,5-dimethyloxan-3-yl] acetate
CID 71776368
(7-acetyloxy-2-methanidyl-5-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate
CID 123367396

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,5S,6S)-5-hydroxy-3,5-dimethyl-2,7-dioxabicyclo[4.1.0]heptan-4-yl] acetate?
The IUPAC name of [(1S,3S,4S,5S,6S)-5-hydroxy-3,5-dimethyl-2,7-dioxabicyclo[4.1.0]heptan-4-yl] acetate (CID 101230085) is [(1S,3S,4S,5S,6S)-5-hydroxy-3,5-dimethyl-2,7-dioxabicyclo[4.1.0]heptan-4-yl] acetate.
What is the SMILES notation for [(1S,3S,4S,5S,6S)-5-hydroxy-3,5-dimethyl-2,7-dioxabicyclo[4.1.0]heptan-4-yl] acetate?
The canonical SMILES for [(1S,3S,4S,5S,6S)-5-hydroxy-3,5-dimethyl-2,7-dioxabicyclo[4.1.0]heptan-4-yl] acetate is CC(=O)O[C@H]1[C@H](C)O[C@H]2O[C@H]2[C@@]1(C)O.
What is the InChIKey of [(1S,3S,4S,5S,6S)-5-hydroxy-3,5-dimethyl-2,7-dioxabicyclo[4.1.0]heptan-4-yl] acetate?
The InChIKey is FKMNUUIHWRBGRC-LOSPZJHSSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-6(13-5(2)10)9(3,11)7-8(12-4)14-7/h4,6-8,11H,1-3H3/t4-,6-,7+,8-,9-/m0/s1.
What are the key properties of [(1S,3S,4S,5S,6S)-5-hydroxy-3,5-dimethyl-2,7-dioxabicyclo[4.1.0]heptan-4-yl] acetate?
[(1S,3S,4S,5S,6S)-5-hydroxy-3,5-dimethyl-2,7-dioxabicyclo[4.1.0]heptan-4-yl] acetate has a molecular weight of 202.21 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,5S,6S)-5-hydroxy-3,5-dimethyl-2,7-dioxabicyclo[4.1.0]heptan-4-yl] acetate is sourced from PubChem (CID 101230085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).