2-nitro-5-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]benzoic acid

C19H23NO9S2 — CID 87695894

IUPAC2-nitro-5-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]benzoic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)OC1O[C@@H]2CSSc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C19H23NO9S2/c1-18(2)26-13-12(25-17-15(14(13)27-18)28-19(3,4)29-17)8-30-31-9-5-6-11(20(23)24)10(7-9)16(21)22/h5-7,12-15,17H,8H2,1-4H3,(H,21,22)/t12-,13+,14+,15-,17?/m1/s1
InChIKeyKSLZCACRXXKHNF-CTPYKZEGSA-N
MW473.53 g/mol
LogP3.43
Rot. Bonds6

About 2-nitro-5-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]benzoic acid

2-nitro-5-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]benzoic acid (PubChem CID 87695894) has the molecular formula C19H23NO9S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-nitro-5-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]benzoic acid.

Molecular Properties

Compound Name2-nitro-5-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]benzoic acid
PubChem CID87695894
Molecular FormulaC19H23NO9S2
Molecular Weight473.53 g/mol
Exact Mass473.08
IUPAC Name2-nitro-5-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]benzoic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)OC1O[C@@H]2CSSc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C19H23NO9S2/c1-18(2)26-13-12(25-17-15(14(13)27-18)28-19(3,4)29-17)8-30-31-9-5-6-11(20(23)24)10(7-9)16(21)22/h5-7,12-15,17H,8H2,1-4H3,(H,21,22)/t12-,13+,14+,15-,17?/m1/s1
InChIKeyKSLZCACRXXKHNF-CTPYKZEGSA-N
XLogP3.43
TPSA126.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane
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S-[[(1R,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] ethanethioate
CID 101383773
5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
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(1S,6R,9R)-4,4,11,11-tetramethyl-8-(methylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 135033228
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
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CID 131882464
CID 131882464
5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid
CID 107747362
5-cyclohexylsulfanyl-2-nitrobenzoic acid
CID 55025041
2-nitro-4-(phenyldisulfanyl)benzoic acid
CID 90208374
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 97399157

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]benzoic acid?
The IUPAC name of 2-nitro-5-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]benzoic acid (CID 87695894) is 2-nitro-5-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]benzoic acid.
What is the SMILES notation for 2-nitro-5-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]benzoic acid?
The canonical SMILES for 2-nitro-5-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]benzoic acid is CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)OC1O[C@@H]2CSSc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 2-nitro-5-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]benzoic acid?
The InChIKey is KSLZCACRXXKHNF-CTPYKZEGSA-N. The full InChI is InChI=1S/C19H23NO9S2/c1-18(2)26-13-12(25-17-15(14(13)27-18)28-19(3,4)29-17)8-30-31-9-5-6-11(20(23)24)10(7-9)16(21)22/h5-7,12-15,17H,8H2,1-4H3,(H,21,22)/t12-,13+,14+,15-,17?/m1/s1.
What are the key properties of 2-nitro-5-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]benzoic acid?
2-nitro-5-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]benzoic acid has a molecular weight of 473.53 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]benzoic acid is sourced from PubChem (CID 87695894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).