(Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C20H34O4S2 — CID 70470364

IUPAC(Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCCS(=O)(=O)C[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1S2
InChIInChI=1S/C20H34O4S2/c1-2-3-4-9-14-26(23,24)15-17-16(18-12-13-19(17)25-18)10-7-5-6-8-11-20(21)22/h5,7,16-19H,2-4,6,8-15H2,1H3,(H,21,22)/b7-5-/t16-,17+,18-,19+/m1/s1
InChIKeyNRMIQLUZMDNCGW-YXEGLXKCSA-N
MW402.62 g/mol
LogP4.69
Rot. Bonds13

About (Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70470364) has the molecular formula C20H34O4S2 and a molecular weight of 402.62 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID70470364
Molecular FormulaC20H34O4S2
Molecular Weight402.62 g/mol
Exact Mass402.19
IUPAC Name(Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCCS(=O)(=O)C[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1S2
InChIInChI=1S/C20H34O4S2/c1-2-3-4-9-14-26(23,24)15-17-16(18-12-13-19(17)25-18)10-7-5-6-8-11-20(21)22/h5,7,16-19H,2-4,6,8-15H2,1H3,(H,21,22)/b7-5-/t16-,17+,18-,19+/m1/s1
InChIKeyNRMIQLUZMDNCGW-YXEGLXKCSA-N
XLogP4.69
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352694
(Z)-7-[(2R,3R,4S)-3-(hexylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70353120
(Z)-7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70508809
7-[(1S,2S,3S,4R)-3-(3-oxooct-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57032502
7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54188926
(Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70468629
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanethioylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88642409
(Z)-7-[(1R,2R,3S,4S)-3-(4-hydroxybutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70353006
(Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(hexanoylamino)acetyl]amino]butyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70408662
7-[(1R,2R,3R,4S)-3-[[[2-(butoxycarbonylamino)acetyl]amino]methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54364844
(Z)-tetradec-5-enoic acid
CID 5312400
heptacos-5-enoic acid
CID 169277466

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70470364) is (Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCCCCS(=O)(=O)C[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1S2.
What is the InChIKey of (Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is NRMIQLUZMDNCGW-YXEGLXKCSA-N. The full InChI is InChI=1S/C20H34O4S2/c1-2-3-4-9-14-26(23,24)15-17-16(18-12-13-19(17)25-18)10-7-5-6-8-11-20(21)22/h5,7,16-19H,2-4,6,8-15H2,1H3,(H,21,22)/b7-5-/t16-,17+,18-,19+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 402.62 g/mol, XLogP of 4.69, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70470364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).