[5-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopenta-1,3-dien-1-yl] acetate

C13H17O5- — CID 138976154

IUPAC[5-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopenta-1,3-dien-1-yl] acetate
SMILESCOC[C@@H]1CCO[C@H]([c-]2cccc2OC(C)=O)O1
InChIInChI=1S/C13H17O5/c1-9(14)17-12-5-3-4-11(12)13-16-7-6-10(18-13)8-15-2/h3-5,10,13H,6-8H2,1-2H3/q-1/t10-,13-/m0/s1
InChIKeyGDLROXBTLFWBMQ-GWCFXTLKSA-N
MW253.27 g/mol
LogP1.78
Rot. Bonds4

About [5-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopenta-1,3-dien-1-yl] acetate

[5-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopenta-1,3-dien-1-yl] acetate (PubChem CID 138976154) has the molecular formula C13H17O5- and a molecular weight of 253.27 g/mol. Its IUPAC name is [5-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopenta-1,3-dien-1-yl] acetate.

Molecular Properties

Compound Name[5-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopenta-1,3-dien-1-yl] acetate
PubChem CID138976154
Molecular FormulaC13H17O5-
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name[5-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopenta-1,3-dien-1-yl] acetate
SMILESCOC[C@@H]1CCO[C@H]([c-]2cccc2OC(C)=O)O1
InChIInChI=1S/C13H17O5/c1-9(14)17-12-5-3-4-11(12)13-16-7-6-10(18-13)8-15-2/h3-5,10,13H,6-8H2,1-2H3/q-1/t10-,13-/m0/s1
InChIKeyGDLROXBTLFWBMQ-GWCFXTLKSA-N
XLogP1.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 10619380
CID 10619380
(4S)-2-cyclopenta-1,3-dien-1-yl-4-(methoxymethyl)-1,3-dioxane
CID 135037400
1-[(3aS,5S,7aS)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-methoxyphenyl)ethanone
CID 97460542
(2-aminophenyl)-[2-(methoxymethyl)morpholin-4-yl]methanone
CID 119945594
[(2S,4S)-2-(4-bromophenyl)-1,3-dioxan-4-yl]methoxymethyl acetate
CID 72713816
2,5-bis(methoxymethyl)oxolane
CID 57041378
1-[(3aR,5S,7aR)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-(3-fluorophenyl)ethanone
CID 124796363
CID 135047252
CID 135047252
[4-[[4-(methoxymethyl)cyclohexyl]methoxy]phenyl] acetate
CID 139651935
[2-methoxy-6-(methoxymethyl)oxan-4-yl] acetate
CID 129275610
4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one
CID 11414387
bis(2-(methoxymethyl)oxirane);naphthalene
CID 90795590

Frequently Asked Questions

What is the IUPAC name of [5-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopenta-1,3-dien-1-yl] acetate?
The IUPAC name of [5-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopenta-1,3-dien-1-yl] acetate (CID 138976154) is [5-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopenta-1,3-dien-1-yl] acetate.
What is the SMILES notation for [5-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopenta-1,3-dien-1-yl] acetate?
The canonical SMILES for [5-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopenta-1,3-dien-1-yl] acetate is COC[C@@H]1CCO[C@H]([c-]2cccc2OC(C)=O)O1.
What is the InChIKey of [5-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopenta-1,3-dien-1-yl] acetate?
The InChIKey is GDLROXBTLFWBMQ-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H17O5/c1-9(14)17-12-5-3-4-11(12)13-16-7-6-10(18-13)8-15-2/h3-5,10,13H,6-8H2,1-2H3/q-1/t10-,13-/m0/s1.
What are the key properties of [5-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopenta-1,3-dien-1-yl] acetate?
[5-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopenta-1,3-dien-1-yl] acetate has a molecular weight of 253.27 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopenta-1,3-dien-1-yl] acetate is sourced from PubChem (CID 138976154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).