(2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane

C16H22O2 — CID 10422041

IUPAC(2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane
SMILESCCCC/C=C/[C@H]1O[C@H]1COCc1ccccc1
InChIInChI=1S/C16H22O2/c1-2-3-4-8-11-15-16(18-15)13-17-12-14-9-6-5-7-10-14/h5-11,15-16H,2-4,12-13H2,1H3/b11-8+/t15-,16+/m1/s1
InChIKeyBNVURAWABLYJAJ-IRZHHCKBSA-N
MW246.35 g/mol
LogP3.72
Rot. Bonds8

About (2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane

(2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane (PubChem CID 10422041) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane.

Molecular Properties

Compound Name(2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane
PubChem CID10422041
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane
SMILESCCCC/C=C/[C@H]1O[C@H]1COCc1ccccc1
InChIInChI=1S/C16H22O2/c1-2-3-4-8-11-15-16(18-15)13-17-12-14-9-6-5-7-10-14/h5-11,15-16H,2-4,12-13H2,1H3/b11-8+/t15-,16+/m1/s1
InChIKeyBNVURAWABLYJAJ-IRZHHCKBSA-N
XLogP3.72
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-[(Z)-non-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 23729971
(2R,3S,4R,5R,6R)-2-[(Z)-hex-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 177482911
(4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 10982596
(E,2R)-7-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]hept-6-en-2-ol
CID 101401637
(2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine
CID 10926798
(3R)-2-ethyl-3-(phenylmethoxymethyl)oxirane
CID 165104713
(4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane
CID 10619567
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol
CID 25138429
(2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 101388975
(2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
CID 53255077

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane?
The IUPAC name of (2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane (CID 10422041) is (2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane.
What is the SMILES notation for (2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane?
The canonical SMILES for (2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane is CCCC/C=C/[C@H]1O[C@H]1COCc1ccccc1.
What is the InChIKey of (2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane?
The InChIKey is BNVURAWABLYJAJ-IRZHHCKBSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-3-4-8-11-15-16(18-15)13-17-12-14-9-6-5-7-10-14/h5-11,15-16H,2-4,12-13H2,1H3/b11-8+/t15-,16+/m1/s1.
What are the key properties of (2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane?
(2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane has a molecular weight of 246.35 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane is sourced from PubChem (CID 10422041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).