(2R,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxirane-2-carbaldehyde

C10H16O3 — CID 10910213

IUPAC(2R,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxirane-2-carbaldehyde
SMILESCC1(C)O[C@@H]1CC[C@]1(C)O[C@H]1C=O
InChIInChI=1S/C10H16O3/c1-9(2)7(12-9)4-5-10(3)8(6-11)13-10/h6-8H,4-5H2,1-3H3/t7-,8+,10+/m1/s1
InChIKeyZERBAVAPQBRAGH-WEDXCCLWSA-N
MW184.23 g/mol
LogP1.30
Rot. Bonds4

About (2R,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxirane-2-carbaldehyde

(2R,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxirane-2-carbaldehyde (PubChem CID 10910213) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (2R,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxirane-2-carbaldehyde
PubChem CID10910213
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(2R,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxirane-2-carbaldehyde
SMILESCC1(C)O[C@@H]1CC[C@]1(C)O[C@H]1C=O
InChIInChI=1S/C10H16O3/c1-9(2)7(12-9)4-5-10(3)8(6-11)13-10/h6-8H,4-5H2,1-3H3/t7-,8+,10+/m1/s1
InChIKeyZERBAVAPQBRAGH-WEDXCCLWSA-N
XLogP1.30
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxirane-2-carbaldehyde?
The IUPAC name of (2R,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxirane-2-carbaldehyde (CID 10910213) is (2R,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxirane-2-carbaldehyde.
What is the SMILES notation for (2R,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxirane-2-carbaldehyde?
The canonical SMILES for (2R,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxirane-2-carbaldehyde is CC1(C)O[C@@H]1CC[C@]1(C)O[C@H]1C=O.
What is the InChIKey of (2R,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxirane-2-carbaldehyde?
The InChIKey is ZERBAVAPQBRAGH-WEDXCCLWSA-N. The full InChI is InChI=1S/C10H16O3/c1-9(2)7(12-9)4-5-10(3)8(6-11)13-10/h6-8H,4-5H2,1-3H3/t7-,8+,10+/m1/s1.
What are the key properties of (2R,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxirane-2-carbaldehyde?
(2R,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxirane-2-carbaldehyde has a molecular weight of 184.23 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxirane-2-carbaldehyde is sourced from PubChem (CID 10910213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).