(3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one

C14H18O5 — CID 71481806

IUPAC(3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
SMILESCO[C@H]1OC[C@H](CCOCc2ccccc2)OC1=O
InChIInChI=1S/C14H18O5/c1-16-14-13(15)19-12(10-18-14)7-8-17-9-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3/t12-,14-/m0/s1
InChIKeyGLCBVPTXBCWHQZ-JSGCOSHPSA-N
MW266.29 g/mol
LogP1.51
Rot. Bonds6

About (3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one

(3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one (PubChem CID 71481806) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one.

Molecular Properties

Compound Name(3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
PubChem CID71481806
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
SMILESCO[C@H]1OC[C@H](CCOCc2ccccc2)OC1=O
InChIInChI=1S/C14H18O5/c1-16-14-13(15)19-12(10-18-14)7-8-17-9-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3/t12-,14-/m0/s1
InChIKeyGLCBVPTXBCWHQZ-JSGCOSHPSA-N
XLogP1.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
CID 71481651
(5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one
CID 122688447
(2R)-2-(2-phenylmethoxyethyl)oxolane
CID 71119139
3-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
CID 154697506
(4S)-4-(10-phenylmethoxydecyl)-1,3-dioxolan-2-one
CID 101081018
(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione
CID 10671347
2-[2-(2-phenylethoxy)ethyl]oxirane
CID 22768284
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
(3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one
CID 134866923
2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081
(4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one
CID 101251165
5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde
CID 174752217

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one?
The IUPAC name of (3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one (CID 71481806) is (3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one.
What is the SMILES notation for (3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one?
The canonical SMILES for (3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one is CO[C@H]1OC[C@H](CCOCc2ccccc2)OC1=O.
What is the InChIKey of (3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one?
The InChIKey is GLCBVPTXBCWHQZ-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H18O5/c1-16-14-13(15)19-12(10-18-14)7-8-17-9-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3/t12-,14-/m0/s1.
What are the key properties of (3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one?
(3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one has a molecular weight of 266.29 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one is sourced from PubChem (CID 71481806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).