[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-(2-methylsulfonyloxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-7-ylidene]oxidanium

C16H24NO7S+ — CID 163782907

IUPAC[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-(2-methylsulfonyloxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-7-ylidene]oxidanium
SMILES[H]/[O+]=C1\O[C@@]2(C)[C@@H](CCOS(C)(=O)=O)C(=O)N[C@@]12[C@@H](O)[C@@H]1C=CCCC1
InChIInChI=1S/C16H23NO7S/c1-15-11(8-9-23-25(2,21)22)13(19)17-16(15,14(20)24-15)12(18)10-6-4-3-5-7-10/h4,6,10-12,18H,3,5,7-9H2,1-2H3,(H,17,19)/p+1/t10-,11+,12+,15+,16+/m1/s1
InChIKeyMQCNYMXBTARDON-BFPXCNAZSA-O
MW374.44 g/mol
LogP-0.15
Rot. Bonds6

About [(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-(2-methylsulfonyloxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-7-ylidene]oxidanium

[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-(2-methylsulfonyloxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-7-ylidene]oxidanium (PubChem CID 163782907) has the molecular formula C16H24NO7S+ and a molecular weight of 374.44 g/mol. Its IUPAC name is [(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-(2-methylsulfonyloxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-7-ylidene]oxidanium.

Molecular Properties

Compound Name[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-(2-methylsulfonyloxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-7-ylidene]oxidanium
PubChem CID163782907
Molecular FormulaC16H24NO7S+
Molecular Weight374.44 g/mol
Exact Mass374.13
IUPAC Name[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-(2-methylsulfonyloxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-7-ylidene]oxidanium
SMILES[H]/[O+]=C1\O[C@@]2(C)[C@@H](CCOS(C)(=O)=O)C(=O)N[C@@]12[C@@H](O)[C@@H]1C=CCCC1
InChIInChI=1S/C16H23NO7S/c1-15-11(8-9-23-25(2,21)22)13(19)17-16(15,14(20)24-15)12(18)10-6-4-3-5-7-10/h4,6,10-12,18H,3,5,7-9H2,1-2H3,(H,17,19)/p+1/t10-,11+,12+,15+,16+/m1/s1
InChIKeyMQCNYMXBTARDON-BFPXCNAZSA-O
XLogP-0.15
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl propanoate
CID 58975297
(1R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11739831
(1S,4R,5S)-4-(2-bromoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 163062838
(1R,4R,5S)-1-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-iodoethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 54764935
(1R,4R,5S)-4-(2-bromoethyl)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 158386397
(1S,4S,5R)-1-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58112203
2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 25140739
(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-[2-(methylideneamino)ethyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 146692266
(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
[cyclohex-2-en-1-yl-[(1R,4R,5S)-4-hexyl-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-1-yl]methyl] acetate
CID 87194523
1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 163062442

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-(2-methylsulfonyloxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-7-ylidene]oxidanium?
The IUPAC name of [(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-(2-methylsulfonyloxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-7-ylidene]oxidanium (CID 163782907) is [(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-(2-methylsulfonyloxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-7-ylidene]oxidanium.
What is the SMILES notation for [(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-(2-methylsulfonyloxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-7-ylidene]oxidanium?
The canonical SMILES for [(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-(2-methylsulfonyloxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-7-ylidene]oxidanium is [H]/[O+]=C1\O[C@@]2(C)[C@@H](CCOS(C)(=O)=O)C(=O)N[C@@]12[C@@H](O)[C@@H]1C=CCCC1.
What is the InChIKey of [(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-(2-methylsulfonyloxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-7-ylidene]oxidanium?
The InChIKey is MQCNYMXBTARDON-BFPXCNAZSA-O. The full InChI is InChI=1S/C16H23NO7S/c1-15-11(8-9-23-25(2,21)22)13(19)17-16(15,14(20)24-15)12(18)10-6-4-3-5-7-10/h4,6,10-12,18H,3,5,7-9H2,1-2H3,(H,17,19)/p+1/t10-,11+,12+,15+,16+/m1/s1.
What are the key properties of [(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-(2-methylsulfonyloxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-7-ylidene]oxidanium?
[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-(2-methylsulfonyloxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-7-ylidene]oxidanium has a molecular weight of 374.44 g/mol, XLogP of -0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-(2-methylsulfonyloxyethyl)-3-oxo-6-oxa-2-azabicyclo[3.2.0]heptan-7-ylidene]oxidanium is sourced from PubChem (CID 163782907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).