[(1R,2R)-2-acetyloxycyclopentyl] acetate;[(1R,2R)-2-hydroxycyclopentyl] acetate;trans-(1R,2R)-cyclopentane-1,2-diol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol

C29H50O11 — CID 161267552

IUPAC[(1R,2R)-2-acetyloxycyclopentyl] acetate;[(1R,2R)-2-hydroxycyclopentyl] acetate;trans-(1R,2R)-cyclopentane-1,2-diol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol
SMILESC=CCO[C@@H]1CCC[C@H]1O.CC(=O)O[C@@H]1CCC[C@H]1O.CC(=O)O[C@@H]1CCC[C@H]1OC(C)=O.O[C@@H]1CCC[C@H]1O
InChIInChI=1S/C9H14O4.C8H14O2.C7H12O3.C5H10O2/c1-6(10)12-8-4-3-5-9(8)13-7(2)11;1-2-6-10-8-5-3-4-7(8)9;1-5(8)10-7-4-2-3-6(7)9;6-4-2-1-3-5(4)7/h8-9H,3-5H2,1-2H3;2,7-9H,1,3-6H2;6-7,9H,2-4H2,1H3;4-7H,1-3H2/t8-,9-;7-,8-;6-,7-;4-,5-/m1111/s1
InChIKeyVDJUTNQKKIZGMG-WDANXUQZSA-N
MW574.71 g/mol
LogP2.49
Rot. Bonds6

About [(1R,2R)-2-acetyloxycyclopentyl] acetate;[(1R,2R)-2-hydroxycyclopentyl] acetate;trans-(1R,2R)-cyclopentane-1,2-diol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol

[(1R,2R)-2-acetyloxycyclopentyl] acetate;[(1R,2R)-2-hydroxycyclopentyl] acetate;trans-(1R,2R)-cyclopentane-1,2-diol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol (PubChem CID 161267552) has the molecular formula C29H50O11 and a molecular weight of 574.71 g/mol. Its IUPAC name is [(1R,2R)-2-acetyloxycyclopentyl] acetate;[(1R,2R)-2-hydroxycyclopentyl] acetate;trans-(1R,2R)-cyclopentane-1,2-diol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol.

Molecular Properties

Compound Name[(1R,2R)-2-acetyloxycyclopentyl] acetate;[(1R,2R)-2-hydroxycyclopentyl] acetate;trans-(1R,2R)-cyclopentane-1,2-diol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol
PubChem CID161267552
Molecular FormulaC29H50O11
Molecular Weight574.71 g/mol
Exact Mass574.34
IUPAC Name[(1R,2R)-2-acetyloxycyclopentyl] acetate;[(1R,2R)-2-hydroxycyclopentyl] acetate;trans-(1R,2R)-cyclopentane-1,2-diol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol
SMILESC=CCO[C@@H]1CCC[C@H]1O.CC(=O)O[C@@H]1CCC[C@H]1O.CC(=O)O[C@@H]1CCC[C@H]1OC(C)=O.O[C@@H]1CCC[C@H]1O
InChIInChI=1S/C9H14O4.C8H14O2.C7H12O3.C5H10O2/c1-6(10)12-8-4-3-5-9(8)13-7(2)11;1-2-6-10-8-5-3-4-7(8)9;1-5(8)10-7-4-2-3-6(7)9;6-4-2-1-3-5(4)7/h8-9H,3-5H2,1-2H3;2,7-9H,1,3-6H2;6-7,9H,2-4H2,1H3;4-7H,1-3H2/t8-,9-;7-,8-;6-,7-;4-,5-/m1111/s1
InChIKeyVDJUTNQKKIZGMG-WDANXUQZSA-N
XLogP2.49
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R)-2-acetyloxycyclopentyl] acetate;[(1R,2R)-2-hydroxycyclopentyl] acetate;trans-(1R,2R)-cyclopentane-1,2-diol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol with MolForge

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Related Compounds

acetyl acetate;[(1R,2R)-2-prop-2-enoxycyclopentyl] acetate;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol
CID 161310879
trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol
CID 11205806
[(1R,2R)-2-prop-2-enoxycyclopentyl] benzoate
CID 11334083
[2-(3-methylbut-2-enoxy)cyclopentyl] 3-methylbut-2-enoate
CID 175045169
ethoxyethane;6-oxabicyclo[3.1.0]hexane;prop-2-en-1-ol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol;trifluoroborane
CID 160580100
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
[(1R)-2-methoxycyclohexyl] acetate
CID 54050527
[(1R,2S)-2-hydroxycyclopentyl] carbamate
CID 175128754
2-ethoxycyclooctan-1-ol
CID 18953000
[(1R,2R)-2-propan-2-ylcyclopentyl] acetate
CID 158589886
[2-(3-methylbut-2-enoyloxy)cyclopentyl] 3-methylbut-2-enoate
CID 24960116
[(1R,2R)-2-(3-methylbut-2-enoxy)cyclohexyl] 3-methylbut-2-enoate
CID 175046158

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-acetyloxycyclopentyl] acetate;[(1R,2R)-2-hydroxycyclopentyl] acetate;trans-(1R,2R)-cyclopentane-1,2-diol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol?
The IUPAC name of [(1R,2R)-2-acetyloxycyclopentyl] acetate;[(1R,2R)-2-hydroxycyclopentyl] acetate;trans-(1R,2R)-cyclopentane-1,2-diol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol (CID 161267552) is [(1R,2R)-2-acetyloxycyclopentyl] acetate;[(1R,2R)-2-hydroxycyclopentyl] acetate;trans-(1R,2R)-cyclopentane-1,2-diol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol.
What is the SMILES notation for [(1R,2R)-2-acetyloxycyclopentyl] acetate;[(1R,2R)-2-hydroxycyclopentyl] acetate;trans-(1R,2R)-cyclopentane-1,2-diol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol?
The canonical SMILES for [(1R,2R)-2-acetyloxycyclopentyl] acetate;[(1R,2R)-2-hydroxycyclopentyl] acetate;trans-(1R,2R)-cyclopentane-1,2-diol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol is C=CCO[C@@H]1CCC[C@H]1O.CC(=O)O[C@@H]1CCC[C@H]1O.CC(=O)O[C@@H]1CCC[C@H]1OC(C)=O.O[C@@H]1CCC[C@H]1O.
What is the InChIKey of [(1R,2R)-2-acetyloxycyclopentyl] acetate;[(1R,2R)-2-hydroxycyclopentyl] acetate;trans-(1R,2R)-cyclopentane-1,2-diol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol?
The InChIKey is VDJUTNQKKIZGMG-WDANXUQZSA-N. The full InChI is InChI=1S/C9H14O4.C8H14O2.C7H12O3.C5H10O2/c1-6(10)12-8-4-3-5-9(8)13-7(2)11;1-2-6-10-8-5-3-4-7(8)9;1-5(8)10-7-4-2-3-6(7)9;6-4-2-1-3-5(4)7/h8-9H,3-5H2,1-2H3;2,7-9H,1,3-6H2;6-7,9H,2-4H2,1H3;4-7H,1-3H2/t8-,9-;7-,8-;6-,7-;4-,5-/m1111/s1.
What are the key properties of [(1R,2R)-2-acetyloxycyclopentyl] acetate;[(1R,2R)-2-hydroxycyclopentyl] acetate;trans-(1R,2R)-cyclopentane-1,2-diol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol?
[(1R,2R)-2-acetyloxycyclopentyl] acetate;[(1R,2R)-2-hydroxycyclopentyl] acetate;trans-(1R,2R)-cyclopentane-1,2-diol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol has a molecular weight of 574.71 g/mol, XLogP of 2.49, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-acetyloxycyclopentyl] acetate;[(1R,2R)-2-hydroxycyclopentyl] acetate;trans-(1R,2R)-cyclopentane-1,2-diol;trans-(1R,2R)-2-prop-2-enoxycyclopentan-1-ol is sourced from PubChem (CID 161267552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).