(2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane

C19H24O2 — CID 7067160

IUPAC(2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane
SMILESc1cc(C23CC4CC(CC(C4)C2)C3)ccc1OC[C@@H]1CO1
InChIInChI=1S/C19H24O2/c1-3-17(20-11-18-12-21-18)4-2-16(1)19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15,18H,5-12H2/t13?,14?,15?,18-,19?/m1/s1
InChIKeyUBQNMQHSQADGKR-DKENDCILSA-N
MW284.40 g/mol
LogP3.93
Rot. Bonds4

About (2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane

(2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane (PubChem CID 7067160) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane
PubChem CID7067160
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane
SMILESc1cc(C23CC4CC(CC(C4)C2)C3)ccc1OC[C@@H]1CO1
InChIInChI=1S/C19H24O2/c1-3-17(20-11-18-12-21-18)4-2-16(1)19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15,18H,5-12H2/t13?,14?,15?,18-,19?/m1/s1
InChIKeyUBQNMQHSQADGKR-DKENDCILSA-N
XLogP3.93
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 ≤ 53.93
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-[2-[4-(1-adamantyl)phenoxy]ethyl]oxirane
CID 130246969
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 87124676
2-[[3,5-bis(1-adamantyl)-4-methylphenoxy]methyl]oxirane
CID 87124795
methane;4-(oxiran-2-ylmethoxy)phenol
CID 159818409
2-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane
CID 87124707
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445
bis[4-(oxiran-2-ylmethoxy)phenyl]diazene
CID 4055525
2-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane
CID 87124958
2-[[2,4-bis(1-adamantyl)-5-methylphenoxy]methyl]oxirane
CID 87124833
CID 59015330
CID 59015330

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane?
The IUPAC name of (2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane (CID 7067160) is (2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane.
What is the SMILES notation for (2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane?
The canonical SMILES for (2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane is c1cc(C23CC4CC(CC(C4)C2)C3)ccc1OC[C@@H]1CO1.
What is the InChIKey of (2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane?
The InChIKey is UBQNMQHSQADGKR-DKENDCILSA-N. The full InChI is InChI=1S/C19H24O2/c1-3-17(20-11-18-12-21-18)4-2-16(1)19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15,18H,5-12H2/t13?,14?,15?,18-,19?/m1/s1.
What are the key properties of (2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane?
(2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane has a molecular weight of 284.40 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane is sourced from PubChem (CID 7067160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).