7-[(1R,2R,3S,4S)-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C21H35NO4 — CID 54109481

IUPAC7-[(1R,2R,3S,4S)-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@H](NCC(O)C2CCCCC2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H35NO4/c23-17(15-8-4-3-5-9-15)14-22-21-16(18-12-13-19(21)26-18)10-6-1-2-7-11-20(24)25/h1,6,15-19,21-23H,2-5,7-14H2,(H,24,25)/t16-,17?,18+,19-,21-/m0/s1
InChIKeyNGBLQNRUQYMDRL-LTLAHRBNSA-N
MW365.51 g/mol
LogP3.26
Rot. Bonds10

About 7-[(1R,2R,3S,4S)-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

7-[(1R,2R,3S,4S)-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 54109481) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID54109481
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name7-[(1R,2R,3S,4S)-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@H](NCC(O)C2CCCCC2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H35NO4/c23-17(15-8-4-3-5-9-15)14-22-21-16(18-12-13-19(21)26-18)10-6-1-2-7-11-20(24)25/h1,6,15-19,21-23H,2-5,7-14H2,(H,24,25)/t16-,17?,18+,19-,21-/m0/s1
InChIKeyNGBLQNRUQYMDRL-LTLAHRBNSA-N
XLogP3.26
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411698
(Z)-7-[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411961
7-[(1R,2R,3S,4S)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54276704
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
7-[(1S,2S,3R,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510753
7-[(1S,2S,3S,4S)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510752
(Z)-7-[(1S,2S,3S,4R)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67875287
(1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 54300020
(Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411400
(Z)-7-[(1R,2R,3S,4S)-3-(cyclopentylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510167
(E)-7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]hept-5-enoic acid
CID 12773649
(Z)-7-[(1S,2S,3R,4R)-3-(5-oxopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88784325

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S,4S)-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 54109481) is 7-[(1R,2R,3S,4S)-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is O=C(O)CCCC=CC[C@@H]1[C@H](NCC(O)C2CCCCC2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is NGBLQNRUQYMDRL-LTLAHRBNSA-N. The full InChI is InChI=1S/C21H35NO4/c23-17(15-8-4-3-5-9-15)14-22-21-16(18-12-13-19(21)26-18)10-6-1-2-7-11-20(24)25/h1,6,15-19,21-23H,2-5,7-14H2,(H,24,25)/t16-,17?,18+,19-,21-/m0/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
7-[(1R,2R,3S,4S)-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 365.51 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,4S)-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 54109481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).