N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(sulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide

C9H15NO5S — CID 123215610

IUPACN-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(sulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H]2OC[C@](CS)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H15NO5S/c1-4(11)10-5-6(12)7(13)9(3-16)2-14-8(5)15-9/h5-8,12-13,16H,2-3H2,1H3,(H,10,11)/t5-,6-,7-,8+,9-/m1/s1
InChIKeyBMJBKBSMUYGILS-GOFVFXDOSA-N
MW249.29 g/mol
LogP-1.73
Rot. Bonds2

About N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(sulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide

N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(sulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide (PubChem CID 123215610) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(sulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(sulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
PubChem CID123215610
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC NameN-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(sulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H]2OC[C@](CS)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H15NO5S/c1-4(11)10-5-6(12)7(13)9(3-16)2-14-8(5)15-9/h5-8,12-13,16H,2-3H2,1H3,(H,10,11)/t5-,6-,7-,8+,9-/m1/s1
InChIKeyBMJBKBSMUYGILS-GOFVFXDOSA-N
XLogP-1.73
TPSA88.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,3R,4R)-2,3-dihydroxy-1-(propan-2-yloxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 167420748
N-[(1S,2R,3R,4R,5S)-1-(butoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 118510871
N-[(1S,4S,5S)-2,3-dihydroxy-1-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 170034195
(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid
CID 123537004
N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-[2-[2-[2-[2-(1-hydroxyethylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxymethyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 155274350
(1S,2R,3R,5S)-1-(hydroxymethyl)-4-(methylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 139392935
2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]-N-(3-aminopropyl)pentanamide
CID 174237825
N-[(2S,3R,4R,5R,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide;N-[(2S,3R,4R,5R)-4,5-dihydroxy-6,6-bis(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide;N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 158394005
1-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propan-2-one
CID 152993725
N-[(1S,2R,3R,4R,5S)-1-[2-[2-[2-[2-[4-(2-aminoethoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 166692391
2-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-methyl-6,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 118523608
[(1R,2R,3R,4R,5S)-4-acetamido-2-acetyloxy-3-(1-hydroxyethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate
CID 144963321

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(sulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The IUPAC name of N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(sulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide (CID 123215610) is N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(sulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide.
What is the SMILES notation for N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(sulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The canonical SMILES for N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(sulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide is CC(=O)N[C@H]1[C@H]2OC[C@](CS)(O2)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(sulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The InChIKey is BMJBKBSMUYGILS-GOFVFXDOSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-4(11)10-5-6(12)7(13)9(3-16)2-14-8(5)15-9/h5-8,12-13,16H,2-3H2,1H3,(H,10,11)/t5-,6-,7-,8+,9-/m1/s1.
What are the key properties of N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(sulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(sulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide has a molecular weight of 249.29 g/mol, XLogP of -1.73, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(sulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide is sourced from PubChem (CID 123215610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).