(2S,3S)-2-(1-adamantyl)-3-(phenoxymethyl)oxirane

C19H24O2 — CID 146037741

IUPAC(2S,3S)-2-(1-adamantyl)-3-(phenoxymethyl)oxirane
SMILESc1ccc(OC[C@@H]2O[C@H]2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24O2/c1-2-4-16(5-3-1)20-12-17-18(21-17)19-9-13-6-14(10-19)8-15(7-13)11-19/h1-5,13-15,17-18H,6-12H2/t13?,14?,15?,17-,18+,19?/m0/s1
InChIKeyWQJVTKNZSDEKTH-QMTUAOIMSA-N
MW284.40 g/mol
LogP4.05
Rot. Bonds4

About (2S,3S)-2-(1-adamantyl)-3-(phenoxymethyl)oxirane

(2S,3S)-2-(1-adamantyl)-3-(phenoxymethyl)oxirane (PubChem CID 146037741) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S,3S)-2-(1-adamantyl)-3-(phenoxymethyl)oxirane.

Molecular Properties

Compound Name(2S,3S)-2-(1-adamantyl)-3-(phenoxymethyl)oxirane
PubChem CID146037741
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(2S,3S)-2-(1-adamantyl)-3-(phenoxymethyl)oxirane
SMILESc1ccc(OC[C@@H]2O[C@H]2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24O2/c1-2-4-16(5-3-1)20-12-17-18(21-17)19-9-13-6-14(10-19)8-15(7-13)11-19/h1-5,13-15,17-18H,6-12H2/t13?,14?,15?,17-,18+,19?/m0/s1
InChIKeyWQJVTKNZSDEKTH-QMTUAOIMSA-N
XLogP4.05
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-3-(phenoxymethyl)bicyclo[3.2.1]octane
CID 70660865
[3-(phenoxymethyl)oxiran-2-yl]methanol
CID 174606706
2-(phenoxymethyl)-3-prop-2-enyloxirane
CID 174763273
cyclopropylmethoxybenzene
CID 12712156
2-(phenoxymethyl)oxane-3,4-diol
CID 171557855
ethene;2-(phenoxymethyl)oxirane
CID 135283522
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
(2S,3R,4S,5S,6R)-6-(phenoxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-thiol
CID 87877807
(2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane
CID 7067160
5-(phenoxymethyl)oxolane-3-thiol
CID 18924021
3-(phenoxymethyl)cyclopentan-1-amine
CID 83618605

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1-adamantyl)-3-(phenoxymethyl)oxirane?
The IUPAC name of (2S,3S)-2-(1-adamantyl)-3-(phenoxymethyl)oxirane (CID 146037741) is (2S,3S)-2-(1-adamantyl)-3-(phenoxymethyl)oxirane.
What is the SMILES notation for (2S,3S)-2-(1-adamantyl)-3-(phenoxymethyl)oxirane?
The canonical SMILES for (2S,3S)-2-(1-adamantyl)-3-(phenoxymethyl)oxirane is c1ccc(OC[C@@H]2O[C@H]2C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (2S,3S)-2-(1-adamantyl)-3-(phenoxymethyl)oxirane?
The InChIKey is WQJVTKNZSDEKTH-QMTUAOIMSA-N. The full InChI is InChI=1S/C19H24O2/c1-2-4-16(5-3-1)20-12-17-18(21-17)19-9-13-6-14(10-19)8-15(7-13)11-19/h1-5,13-15,17-18H,6-12H2/t13?,14?,15?,17-,18+,19?/m0/s1.
What are the key properties of (2S,3S)-2-(1-adamantyl)-3-(phenoxymethyl)oxirane?
(2S,3S)-2-(1-adamantyl)-3-(phenoxymethyl)oxirane has a molecular weight of 284.40 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1-adamantyl)-3-(phenoxymethyl)oxirane is sourced from PubChem (CID 146037741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).