(3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid

C19H29NO6 — CID 89129872

IUPAC(3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid
SMILESCCCCCC(O)[C@H]1C(=O)N[C@](C(=O)O)([C@@H](O)[C@@H]2C=CCCC2)[C@]12CO2
InChIInChI=1S/C19H29NO6/c1-2-3-5-10-13(21)14-16(23)20-19(17(24)25,18(14)11-26-18)15(22)12-8-6-4-7-9-12/h6,8,12-15,21-22H,2-5,7,9-11H2,1H3,(H,20,23)(H,24,25)/t12-,13?,14+,15+,18+,19+/m1/s1
InChIKeyUZXYEIYOHYTTHI-MOEJHERCSA-N
MW367.44 g/mol
LogP0.98
Rot. Bonds8

About (3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid

(3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid (PubChem CID 89129872) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is (3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid
PubChem CID89129872
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Name(3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid
SMILESCCCCCC(O)[C@H]1C(=O)N[C@](C(=O)O)([C@@H](O)[C@@H]2C=CCCC2)[C@]12CO2
InChIInChI=1S/C19H29NO6/c1-2-3-5-10-13(21)14-16(23)20-19(17(24)25,18(14)11-26-18)15(22)12-8-6-4-7-9-12/h6,8,12-15,21-22H,2-5,7,9-11H2,1H3,(H,20,23)(H,24,25)/t12-,13?,14+,15+,18+,19+/m1/s1
InChIKeyUZXYEIYOHYTTHI-MOEJHERCSA-N
XLogP0.98
TPSA119.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 11962082
(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one
CID 58729189
S-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate
CID 58112212
(3aR,6R,6aS)-2-butoxy-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-(hydroxymethyl)-6a-methyl-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one
CID 70311244
2-acetamido-2-[(2R,3S,4R)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetic acid
CID 59685128
S-(3-oxopentyl) 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate
CID 58975287
(1R,4R,5S)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 86608452
(4S,5R)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87426604
2-acetamido-3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid
CID 163037652
(3S,4R,7R)-7-[(S)-cyclohexyl(hydroxy)methyl]-5-oxo-4-propyl-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid
CID 89079298
S-(3-hydroxy-3-methoxypropyl) (6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate
CID 143576002
(2S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-2-(2-hydroxyethyl)morpholin-3-one
CID 145482378

Frequently Asked Questions

What is the IUPAC name of (3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid?
The IUPAC name of (3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid (CID 89129872) is (3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid.
What is the SMILES notation for (3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid?
The canonical SMILES for (3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid is CCCCCC(O)[C@H]1C(=O)N[C@](C(=O)O)([C@@H](O)[C@@H]2C=CCCC2)[C@]12CO2.
What is the InChIKey of (3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid?
The InChIKey is UZXYEIYOHYTTHI-MOEJHERCSA-N. The full InChI is InChI=1S/C19H29NO6/c1-2-3-5-10-13(21)14-16(23)20-19(17(24)25,18(14)11-26-18)15(22)12-8-6-4-7-9-12/h6,8,12-15,21-22H,2-5,7,9-11H2,1H3,(H,20,23)(H,24,25)/t12-,13?,14+,15+,18+,19+/m1/s1.
What are the key properties of (3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid?
(3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid has a molecular weight of 367.44 g/mol, XLogP of 0.98, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,7R)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(1-hydroxyhexyl)-5-oxo-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid is sourced from PubChem (CID 89129872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).