(2S)-2-[(3-phenyl-1-adamantyl)methoxymethyl]oxirane

C20H26O2 — CID 130246958

IUPAC(2S)-2-[(3-phenyl-1-adamantyl)methoxymethyl]oxirane
SMILESc1ccc(C23CC4CC(CC(COC[C@@H]5CO5)(C4)C2)C3)cc1
InChIInChI=1S/C20H26O2/c1-2-4-17(5-3-1)20-9-15-6-16(10-20)8-19(7-15,13-20)14-21-11-18-12-22-18/h1-5,15-16,18H,6-14H2/t15?,16?,18-,19?,20?/m1/s1
InChIKeyDZJADWDRRJVKSM-KHBRHUOASA-N
MW298.43 g/mol
LogP3.94
Rot. Bonds5

About (2S)-2-[(3-phenyl-1-adamantyl)methoxymethyl]oxirane

(2S)-2-[(3-phenyl-1-adamantyl)methoxymethyl]oxirane (PubChem CID 130246958) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (2S)-2-[(3-phenyl-1-adamantyl)methoxymethyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[(3-phenyl-1-adamantyl)methoxymethyl]oxirane
PubChem CID130246958
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(2S)-2-[(3-phenyl-1-adamantyl)methoxymethyl]oxirane
SMILESc1ccc(C23CC4CC(CC(COC[C@@H]5CO5)(C4)C2)C3)cc1
InChIInChI=1S/C20H26O2/c1-2-4-17(5-3-1)20-9-15-6-16(10-20)8-19(7-15,13-20)14-21-11-18-12-22-18/h1-5,15-16,18H,6-14H2/t15?,16?,18-,19?,20?/m1/s1
InChIKeyDZJADWDRRJVKSM-KHBRHUOASA-N
XLogP3.94
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.94
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

2-[(5R,7S)-3-phenyl-1-adamantyl]acetamide
CID 27835435
N-benzyl-2-(3-phenyl-1-adamantyl)acetamide
CID 2953915
(2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane
CID 7067160
3-(oxiran-2-ylmethoxymethyl)-2,3-diphenyloxirane-2-thiol
CID 142730378
(2R)-2-(phenylmethoxymethoxymethyl)oxirane
CID 129387534
N-[2-(dimethylamino)ethyl]-2-[(5R,7S)-3-phenyl-1-adamantyl]acetamide
CID 974905
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
2-(3-phenyl-1-adamantyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 69158625
bromobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88618664
2-(oxiran-2-ylmethoxymethyl)oxirane;phenylphosphane
CID 162075720
aniline;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 158083266
oxirane;2-(oxiran-2-ylmethoxymethyl)oxirane;phenol
CID 87608532

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-phenyl-1-adamantyl)methoxymethyl]oxirane?
The IUPAC name of (2S)-2-[(3-phenyl-1-adamantyl)methoxymethyl]oxirane (CID 130246958) is (2S)-2-[(3-phenyl-1-adamantyl)methoxymethyl]oxirane.
What is the SMILES notation for (2S)-2-[(3-phenyl-1-adamantyl)methoxymethyl]oxirane?
The canonical SMILES for (2S)-2-[(3-phenyl-1-adamantyl)methoxymethyl]oxirane is c1ccc(C23CC4CC(CC(COC[C@@H]5CO5)(C4)C2)C3)cc1.
What is the InChIKey of (2S)-2-[(3-phenyl-1-adamantyl)methoxymethyl]oxirane?
The InChIKey is DZJADWDRRJVKSM-KHBRHUOASA-N. The full InChI is InChI=1S/C20H26O2/c1-2-4-17(5-3-1)20-9-15-6-16(10-20)8-19(7-15,13-20)14-21-11-18-12-22-18/h1-5,15-16,18H,6-14H2/t15?,16?,18-,19?,20?/m1/s1.
What are the key properties of (2S)-2-[(3-phenyl-1-adamantyl)methoxymethyl]oxirane?
(2S)-2-[(3-phenyl-1-adamantyl)methoxymethyl]oxirane has a molecular weight of 298.43 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-phenyl-1-adamantyl)methoxymethyl]oxirane is sourced from PubChem (CID 130246958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).