(4S,5S)-2,2-dimethyl-4-(nitromethyl)-5-(phenylmethoxymethyl)-1,3-dioxolane

C14H19NO5 — CID 10923974

IUPAC(4S,5S)-2,2-dimethyl-4-(nitromethyl)-5-(phenylmethoxymethyl)-1,3-dioxolane
SMILESCC1(C)O[C@@H](COCc2ccccc2)[C@H](C[N+](=O)[O-])O1
InChIInChI=1S/C14H19NO5/c1-14(2)19-12(8-15(16)17)13(20-14)10-18-9-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyLAIUEJRSEZCFIF-STQMWFEESA-N
MW281.31 g/mol
LogP2.00
Rot. Bonds6

About (4S,5S)-2,2-dimethyl-4-(nitromethyl)-5-(phenylmethoxymethyl)-1,3-dioxolane

(4S,5S)-2,2-dimethyl-4-(nitromethyl)-5-(phenylmethoxymethyl)-1,3-dioxolane (PubChem CID 10923974) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (4S,5S)-2,2-dimethyl-4-(nitromethyl)-5-(phenylmethoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-2,2-dimethyl-4-(nitromethyl)-5-(phenylmethoxymethyl)-1,3-dioxolane
PubChem CID10923974
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(4S,5S)-2,2-dimethyl-4-(nitromethyl)-5-(phenylmethoxymethyl)-1,3-dioxolane
SMILESCC1(C)O[C@@H](COCc2ccccc2)[C@H](C[N+](=O)[O-])O1
InChIInChI=1S/C14H19NO5/c1-14(2)19-12(8-15(16)17)13(20-14)10-18-9-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyLAIUEJRSEZCFIF-STQMWFEESA-N
XLogP2.00
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2,2-dimethyl-4-(nitromethyl)-5-(phenylmethoxymethyl)-1,3-dioxolane?
The IUPAC name of (4S,5S)-2,2-dimethyl-4-(nitromethyl)-5-(phenylmethoxymethyl)-1,3-dioxolane (CID 10923974) is (4S,5S)-2,2-dimethyl-4-(nitromethyl)-5-(phenylmethoxymethyl)-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-2,2-dimethyl-4-(nitromethyl)-5-(phenylmethoxymethyl)-1,3-dioxolane?
The canonical SMILES for (4S,5S)-2,2-dimethyl-4-(nitromethyl)-5-(phenylmethoxymethyl)-1,3-dioxolane is CC1(C)O[C@@H](COCc2ccccc2)[C@H](C[N+](=O)[O-])O1.
What is the InChIKey of (4S,5S)-2,2-dimethyl-4-(nitromethyl)-5-(phenylmethoxymethyl)-1,3-dioxolane?
The InChIKey is LAIUEJRSEZCFIF-STQMWFEESA-N. The full InChI is InChI=1S/C14H19NO5/c1-14(2)19-12(8-15(16)17)13(20-14)10-18-9-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (4S,5S)-2,2-dimethyl-4-(nitromethyl)-5-(phenylmethoxymethyl)-1,3-dioxolane?
(4S,5S)-2,2-dimethyl-4-(nitromethyl)-5-(phenylmethoxymethyl)-1,3-dioxolane has a molecular weight of 281.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,2-dimethyl-4-(nitromethyl)-5-(phenylmethoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 10923974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).