(Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C26H29NO6S — CID 10939814

IUPAC(Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1cc2oc3ccccc3c2cc1O
InChIInChI=1S/C26H29NO6S/c28-21-14-20-19-8-5-6-9-22(19)33-23(20)15-24(21)34(31,32)27-26-17-12-11-16(13-17)18(26)7-3-1-2-4-10-25(29)30/h1,3,5-6,8-9,14-18,26-28H,2,4,7,10-13H2,(H,29,30)/b3-1-/t16-,17+,18+,26+/m0/s1
InChIKeyYMDHGJBWPUGMTQ-VUPARXMVSA-N
MW483.59 g/mol
LogP5.19
Rot. Bonds9

About (Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

(Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 10939814) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is (Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID10939814
Molecular FormulaC26H29NO6S
Molecular Weight483.59 g/mol
Exact Mass483.17
IUPAC Name(Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1cc2oc3ccccc3c2cc1O
InChIInChI=1S/C26H29NO6S/c28-21-14-20-19-8-5-6-9-22(19)33-23(20)15-24(21)34(31,32)27-26-17-12-11-16(13-17)18(26)7-3-1-2-4-10-25(29)30/h1,3,5-6,8-9,14-18,26-28H,2,4,7,10-13H2,(H,29,30)/b3-1-/t16-,17+,18+,26+/m0/s1
InChIKeyYMDHGJBWPUGMTQ-VUPARXMVSA-N
XLogP5.19
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10767455
(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10928987
(Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 58697859
7-[(1S,2S,3R,4R)-3-phenoxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54249380
7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54468717
(Z)-7-[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70429726
7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54028185
(E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
CID 18797971
(Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428471
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810
(Z)-6-[(1R,2R,3S,4S)-3-[(3-bromophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 139764636
(Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 88657565

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 10939814) is (Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1cc2oc3ccccc3c2cc1O.
What is the InChIKey of (Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is YMDHGJBWPUGMTQ-VUPARXMVSA-N. The full InChI is InChI=1S/C26H29NO6S/c28-21-14-20-19-8-5-6-9-22(19)33-23(20)15-24(21)34(31,32)27-26-17-12-11-16(13-17)18(26)7-3-1-2-4-10-25(29)30/h1,3,5-6,8-9,14-18,26-28H,2,4,7,10-13H2,(H,29,30)/b3-1-/t16-,17+,18+,26+/m0/s1.
What are the key properties of (Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
(Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 483.59 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2R,3R,4R)-3-[(2-hydroxydibenzofuran-3-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 10939814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).