(1S,4R,5S)-4-hydroxy-1-[(2S)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

C16H27NO5 — CID 162816344

IUPAC(1S,4R,5S)-4-hydroxy-1-[(2S)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCCCCCC[C@](C)(O)C(=O)[C@@]12O[C@@H]1[C@](O)(C(C)C)NC2=O
InChIInChI=1S/C16H27NO5/c1-5-6-7-8-9-14(4,20)11(18)15-12(22-15)16(21,10(2)3)17-13(15)19/h10,12,20-21H,5-9H2,1-4H3,(H,17,19)/t12-,14-,15+,16+/m0/s1
InChIKeyBYUPZWWVBGDJCD-ARLBYUKCSA-N
MW313.39 g/mol
LogP0.89
Rot. Bonds8

About (1S,4R,5S)-4-hydroxy-1-[(2S)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

(1S,4R,5S)-4-hydroxy-1-[(2S)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 162816344) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is (1S,4R,5S)-4-hydroxy-1-[(2S)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,4R,5S)-4-hydroxy-1-[(2S)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID162816344
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name(1S,4R,5S)-4-hydroxy-1-[(2S)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESCCCCCC[C@](C)(O)C(=O)[C@@]12O[C@@H]1[C@](O)(C(C)C)NC2=O
InChIInChI=1S/C16H27NO5/c1-5-6-7-8-9-14(4,20)11(18)15-12(22-15)16(21,10(2)3)17-13(15)19/h10,12,20-21H,5-9H2,1-4H3,(H,17,19)/t12-,14-,15+,16+/m0/s1
InChIKeyBYUPZWWVBGDJCD-ARLBYUKCSA-N
XLogP0.89
TPSA99.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 9972760
(1R,5R)-4-hydroxy-4-methyl-1-(2-methylundecanoyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 44393783
Euvesperin A
CID 139589384
Euvesperin B
CID 139589385
(1R,5R)-1-dodecanoyl-4-hydroxy-4,5-dimethyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 9973604
(1R,5R)-4-hydroxy-4-methyl-1-octadecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 10000789
(1R,5R)-1-hexanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 11148859
(1R,5R)-4-hydroxy-4-methyl-1-undecanoyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 11978484
(1S,5R)-1-dodecanoyl-4-hydroxy-4-methyl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 101267804
(2R,3aS,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione
CID 163082273
(2S,3aR,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione
CID 177395847
(1R,5R)-4-hydroxy-1-[(2R)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 177419882

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-4-hydroxy-1-[(2S)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,4R,5S)-4-hydroxy-1-[(2S)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (CID 162816344) is (1S,4R,5S)-4-hydroxy-1-[(2S)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,4R,5S)-4-hydroxy-1-[(2S)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,4R,5S)-4-hydroxy-1-[(2S)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is CCCCCC[C@](C)(O)C(=O)[C@@]12O[C@@H]1[C@](O)(C(C)C)NC2=O.
What is the InChIKey of (1S,4R,5S)-4-hydroxy-1-[(2S)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is BYUPZWWVBGDJCD-ARLBYUKCSA-N. The full InChI is InChI=1S/C16H27NO5/c1-5-6-7-8-9-14(4,20)11(18)15-12(22-15)16(21,10(2)3)17-13(15)19/h10,12,20-21H,5-9H2,1-4H3,(H,17,19)/t12-,14-,15+,16+/m0/s1.
What are the key properties of (1S,4R,5S)-4-hydroxy-1-[(2S)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
(1S,4R,5S)-4-hydroxy-1-[(2S)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 313.39 g/mol, XLogP of 0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-4-hydroxy-1-[(2S)-2-hydroxy-2-methyloctanoyl]-4-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 162816344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).