(2S,3S,4R)-4-amino-2-[2-(3-heptylphenyl)ethyl]oxolan-3-ol

C19H31NO2 — CID 122365196

IUPAC(2S,3S,4R)-4-amino-2-[2-(3-heptylphenyl)ethyl]oxolan-3-ol
SMILESCCCCCCCc1cccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)c1
InChIInChI=1S/C19H31NO2/c1-2-3-4-5-6-8-15-9-7-10-16(13-15)11-12-18-19(21)17(20)14-22-18/h7,9-10,13,17-19,21H,2-6,8,11-12,14,20H2,1H3/t17-,18+,19+/m1/s1
InChIKeyMVRQVIKAUXNSBA-QYZOEREBSA-N
MW305.46 g/mol
LogP3.22
Rot. Bonds9

About (2S,3S,4R)-4-amino-2-[2-(3-heptylphenyl)ethyl]oxolan-3-ol

(2S,3S,4R)-4-amino-2-[2-(3-heptylphenyl)ethyl]oxolan-3-ol (PubChem CID 122365196) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is (2S,3S,4R)-4-amino-2-[2-(3-heptylphenyl)ethyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R)-4-amino-2-[2-(3-heptylphenyl)ethyl]oxolan-3-ol
PubChem CID122365196
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name(2S,3S,4R)-4-amino-2-[2-(3-heptylphenyl)ethyl]oxolan-3-ol
SMILESCCCCCCCc1cccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)c1
InChIInChI=1S/C19H31NO2/c1-2-3-4-5-6-8-15-9-7-10-16(13-15)11-12-18-19(21)17(20)14-22-18/h7,9-10,13,17-19,21H,2-6,8,11-12,14,20H2,1H3/t17-,18+,19+/m1/s1
InChIKeyMVRQVIKAUXNSBA-QYZOEREBSA-N
XLogP3.22
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 91053224
2-(3-pentylphenyl)ethanol
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(2S,3R,4S)-4-amino-2-(nonoxymethyl)oxolan-3-ol
CID 132525337
2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadecylphenol
CID 88787409
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3-hentriacontylphenol
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3-octacosylphenol
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1-benzyl-3-pentadecylbenzene
CID 173121378
3-pentylaniline
CID 19911390
1-(iodomethyl)-3-pentylbenzene
CID 89328512
1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene
CID 170966148
4-octyl-2-(oxiran-2-yl)phenol
CID 23290631

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-amino-2-[2-(3-heptylphenyl)ethyl]oxolan-3-ol?
The IUPAC name of (2S,3S,4R)-4-amino-2-[2-(3-heptylphenyl)ethyl]oxolan-3-ol (CID 122365196) is (2S,3S,4R)-4-amino-2-[2-(3-heptylphenyl)ethyl]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R)-4-amino-2-[2-(3-heptylphenyl)ethyl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4R)-4-amino-2-[2-(3-heptylphenyl)ethyl]oxolan-3-ol is CCCCCCCc1cccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)c1.
What is the InChIKey of (2S,3S,4R)-4-amino-2-[2-(3-heptylphenyl)ethyl]oxolan-3-ol?
The InChIKey is MVRQVIKAUXNSBA-QYZOEREBSA-N. The full InChI is InChI=1S/C19H31NO2/c1-2-3-4-5-6-8-15-9-7-10-16(13-15)11-12-18-19(21)17(20)14-22-18/h7,9-10,13,17-19,21H,2-6,8,11-12,14,20H2,1H3/t17-,18+,19+/m1/s1.
What are the key properties of (2S,3S,4R)-4-amino-2-[2-(3-heptylphenyl)ethyl]oxolan-3-ol?
(2S,3S,4R)-4-amino-2-[2-(3-heptylphenyl)ethyl]oxolan-3-ol has a molecular weight of 305.46 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-amino-2-[2-(3-heptylphenyl)ethyl]oxolan-3-ol is sourced from PubChem (CID 122365196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).