1-[(2S,3R,5E)-2-methyl-5-(phenylmethoxymethylidene)oxolan-3-yl]ethanone

C15H18O3 — CID 5470309

IUPAC1-[(2S,3R,5E)-2-methyl-5-(phenylmethoxymethylidene)oxolan-3-yl]ethanone
SMILESCC(=O)[C@@H]1C/C(=C\OCc2ccccc2)O[C@H]1C
InChIInChI=1S/C15H18O3/c1-11(16)15-8-14(18-12(15)2)10-17-9-13-6-4-3-5-7-13/h3-7,10,12,15H,8-9H2,1-2H3/b14-10+/t12-,15-/m0/s1
InChIKeyHPAYDONQDAQPIU-MCGVVMAKSA-N
MW246.31 g/mol
LogP3.06
Rot. Bonds4

About 1-[(2S,3R,5E)-2-methyl-5-(phenylmethoxymethylidene)oxolan-3-yl]ethanone

1-[(2S,3R,5E)-2-methyl-5-(phenylmethoxymethylidene)oxolan-3-yl]ethanone (PubChem CID 5470309) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[(2S,3R,5E)-2-methyl-5-(phenylmethoxymethylidene)oxolan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,5E)-2-methyl-5-(phenylmethoxymethylidene)oxolan-3-yl]ethanone
PubChem CID5470309
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name1-[(2S,3R,5E)-2-methyl-5-(phenylmethoxymethylidene)oxolan-3-yl]ethanone
SMILESCC(=O)[C@@H]1C/C(=C\OCc2ccccc2)O[C@H]1C
InChIInChI=1S/C15H18O3/c1-11(16)15-8-14(18-12(15)2)10-17-9-13-6-4-3-5-7-13/h3-7,10,12,15H,8-9H2,1-2H3/b14-10+/t12-,15-/m0/s1
InChIKeyHPAYDONQDAQPIU-MCGVVMAKSA-N
XLogP3.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(E)-4-phenylmethoxybut-3-en-2-one
CID 5368274
ethenoxymethylbenzene;ethenyl acetate
CID 70503458
acetic acid;phenylmethoxymethylbenzene
CID 175214238
[(2S,3S,4R)-5-acetyloxy-2-methyl-4-phenylmethoxy-3,4-dihydro-2H-pyran-3-yl] acetate
CID 10892553
benzyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate
CID 101144105
benzyl acetate
CID 8785
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanone
CID 68987679
benzyl 3-ethoxy-2-methylprop-2-enoate
CID 70625989
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5E)-2-methyl-5-(phenylmethoxymethylidene)oxolan-3-yl]ethanone?
The IUPAC name of 1-[(2S,3R,5E)-2-methyl-5-(phenylmethoxymethylidene)oxolan-3-yl]ethanone (CID 5470309) is 1-[(2S,3R,5E)-2-methyl-5-(phenylmethoxymethylidene)oxolan-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,5E)-2-methyl-5-(phenylmethoxymethylidene)oxolan-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,5E)-2-methyl-5-(phenylmethoxymethylidene)oxolan-3-yl]ethanone is CC(=O)[C@@H]1C/C(=C\OCc2ccccc2)O[C@H]1C.
What is the InChIKey of 1-[(2S,3R,5E)-2-methyl-5-(phenylmethoxymethylidene)oxolan-3-yl]ethanone?
The InChIKey is HPAYDONQDAQPIU-MCGVVMAKSA-N. The full InChI is InChI=1S/C15H18O3/c1-11(16)15-8-14(18-12(15)2)10-17-9-13-6-4-3-5-7-13/h3-7,10,12,15H,8-9H2,1-2H3/b14-10+/t12-,15-/m0/s1.
What are the key properties of 1-[(2S,3R,5E)-2-methyl-5-(phenylmethoxymethylidene)oxolan-3-yl]ethanone?
1-[(2S,3R,5E)-2-methyl-5-(phenylmethoxymethylidene)oxolan-3-yl]ethanone has a molecular weight of 246.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5E)-2-methyl-5-(phenylmethoxymethylidene)oxolan-3-yl]ethanone is sourced from PubChem (CID 5470309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).